(1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one

C90H121Cl2N23O16 — CID 158314788

IUPAC(1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cccc(N)c1=O.CC(C)n1cccc(Nc2cc(N(C)C)n3ncc(C(=O)CC4CC[C@H](O)C4)c3n2)c1=O.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC[C@H](O)C3)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C(=O)CC3CC[C@H](O)C3)cnn12.NC1CC[C@H](O)C1
InChIInChI=1S/C23H30N6O3.C22H28N6O3.C19H25ClN4O4.C13H15ClN4O4.C8H12N2O.C5H11NO/c1-14(2)28-9-5-6-18(23(28)32)25-20-12-21(27(3)4)29-22(26-20)17(13-24-29)19(31)11-15-7-8-16(30)10-15;1-13(2)27-8-4-5-17(22(27)31)25-19-11-20(23-3)28-21(26-19)16(12-24-28)18(30)10-14-6-7-15(29)9-14;1-19(2,3)28-18(27)23(4)16-9-15(20)22-17-13(10-21-24(16)17)14(26)8-11-5-6-12(25)7-11;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-6(2)10-5-3-4-7(9)8(10)11;6-4-1-2-5(7)3-4/h5-6,9,12-16,30H,7-8,10-11H2,1-4H3,(H,25,26);4-5,8,11-15,23,29H,6-7,9-10H2,1-3H3,(H,25,26);9-12,25H,5-8H2,1-4H3;5-6H,1-4H3,(H,19,20);3-6H,9H2,1-2H3;4-5,7H,1-3,6H2/t15?,16-;14?,15-;11?,12-;;;4?,5-/m000..0/s1
InChIKeyGOCYUKXQXKILTQ-CQSCVTPGSA-N
MW1852.01 g/mol
LogP12.82
Rot. Bonds21

About (1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one

(1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one (PubChem CID 158314788) has the molecular formula C90H121Cl2N23O16 and a molecular weight of 1852.01 g/mol. Its IUPAC name is (1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name(1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one
PubChem CID158314788
Molecular FormulaC90H121Cl2N23O16
Molecular Weight1852.01 g/mol
Exact Mass1849.87
IUPAC Name(1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cccc(N)c1=O.CC(C)n1cccc(Nc2cc(N(C)C)n3ncc(C(=O)CC4CC[C@H](O)C4)c3n2)c1=O.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC[C@H](O)C3)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C(=O)CC3CC[C@H](O)C3)cnn12.NC1CC[C@H](O)C1
InChIInChI=1S/C23H30N6O3.C22H28N6O3.C19H25ClN4O4.C13H15ClN4O4.C8H12N2O.C5H11NO/c1-14(2)28-9-5-6-18(23(28)32)25-20-12-21(27(3)4)29-22(26-20)17(13-24-29)19(31)11-15-7-8-16(30)10-15;1-13(2)27-8-4-5-17(22(27)31)25-19-11-20(23-3)28-21(26-19)16(12-24-28)18(30)10-14-6-7-15(29)9-14;1-19(2,3)28-18(27)23(4)16-9-15(20)22-17-13(10-21-24(16)17)14(26)8-11-5-6-12(25)7-11;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-6(2)10-5-3-4-7(9)8(10)11;6-4-1-2-5(7)3-4/h5-6,9,12-16,30H,7-8,10-11H2,1-4H3,(H,25,26);4-5,8,11-15,23,29H,6-7,9-10H2,1-3H3,(H,25,26);9-12,25H,5-8H2,1-4H3;5-6H,1-4H3,(H,19,20);3-6H,9H2,1-2H3;4-5,7H,1-3,6H2/t15?,16-;14?,15-;11?,12-;;;4?,5-/m000..0/s1
InChIKeyGOCYUKXQXKILTQ-CQSCVTPGSA-N
XLogP12.82
TPSA506.64 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds21
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001852.01
LogP ≤ 512.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Analyze (1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one?
The IUPAC name of (1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one (CID 158314788) is (1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for (1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for (1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one is CC(C)n1cccc(N)c1=O.CC(C)n1cccc(Nc2cc(N(C)C)n3ncc(C(=O)CC4CC[C@H](O)C4)c3n2)c1=O.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC[C@H](O)C3)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C(=O)CC3CC[C@H](O)C3)cnn12.NC1CC[C@H](O)C1.
What is the InChIKey of (1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one?
The InChIKey is GOCYUKXQXKILTQ-CQSCVTPGSA-N. The full InChI is InChI=1S/C23H30N6O3.C22H28N6O3.C19H25ClN4O4.C13H15ClN4O4.C8H12N2O.C5H11NO/c1-14(2)28-9-5-6-18(23(28)32)25-20-12-21(27(3)4)29-22(26-20)17(13-24-29)19(31)11-15-7-8-16(30)10-15;1-13(2)27-8-4-5-17(22(27)31)25-19-11-20(23-3)28-21(26-19)16(12-24-28)18(30)10-14-6-7-15(29)9-14;1-19(2,3)28-18(27)23(4)16-9-15(20)22-17-13(10-21-24(16)17)14(26)8-11-5-6-12(25)7-11;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-6(2)10-5-3-4-7(9)8(10)11;6-4-1-2-5(7)3-4/h5-6,9,12-16,30H,7-8,10-11H2,1-4H3,(H,25,26);4-5,8,11-15,23,29H,6-7,9-10H2,1-3H3,(H,25,26);9-12,25H,5-8H2,1-4H3;5-6H,1-4H3,(H,19,20);3-6H,9H2,1-2H3;4-5,7H,1-3,6H2/t15?,16-;14?,15-;11?,12-;;;4?,5-/m000..0/s1.
What are the key properties of (1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one?
(1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one has a molecular weight of 1852.01 g/mol, XLogP of 12.82, 21 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-aminocyclopentan-1-ol;3-amino-1-propan-2-ylpyridin-2-one;tert-butyl N-[5-chloro-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-[[7-(dimethylamino)-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one;3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 158314788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).