2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate

C49H63Cl2N11O7 — CID 158163039

IUPAC2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C30H42ClN7O4.C19H21ClN4O3/c1-29(2,3)42-28(41)37-14-12-36(13-15-37)11-9-32-26(40)23-18-34-27(38-10-8-30(20-38)6-7-30)35-25(23)33-17-21-4-5-22(19-39)24(31)16-21;20-15-7-12(1-2-13(15)10-25)8-21-16-14(17(26)27)9-22-18(23-16)24-6-5-19(11-24)3-4-19/h4-5,16,18,39H,6-15,17,19-20H2,1-3H3,(H,32,40)(H,33,34,35);1-2,7,9,25H,3-6,8,10-11H2,(H,26,27)(H,21,22,23)
InChIKeyFWMYKJYYRWQLRA-UHFFFAOYSA-N
MW989.02 g/mol
LogP6.43
Rot. Bonds15

About 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate

2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 158163039) has the molecular formula C49H63Cl2N11O7 and a molecular weight of 989.02 g/mol. Its IUPAC name is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID158163039
Molecular FormulaC49H63Cl2N11O7
Molecular Weight989.02 g/mol
Exact Mass987.43
IUPAC Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C30H42ClN7O4.C19H21ClN4O3/c1-29(2,3)42-28(41)37-14-12-36(13-15-37)11-9-32-26(40)23-18-34-27(38-10-8-30(20-38)6-7-30)35-25(23)33-17-21-4-5-22(19-39)24(31)16-21;20-15-7-12(1-2-13(15)10-25)8-21-16-14(17(26)27)9-22-18(23-16)24-6-5-19(11-24)3-4-19/h4-5,16,18,39H,6-15,17,19-20H2,1-3H3,(H,32,40)(H,33,34,35);1-2,7,9,25H,3-6,8,10-11H2,(H,26,27)(H,21,22,23)
InChIKeyFWMYKJYYRWQLRA-UHFFFAOYSA-N
XLogP6.43
TPSA221.74 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500989.02
LogP ≤ 56.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 118313551
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313547
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313549
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 118313552
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 118313553
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 118313556
[2-(3-Azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 118313558
2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313560
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313562
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313563
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313564
2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313566

Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 158163039) is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is FWMYKJYYRWQLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN7O4.C19H21ClN4O3/c1-29(2,3)42-28(41)37-14-12-36(13-15-37)11-9-32-26(40)23-18-34-27(38-10-8-30(20-38)6-7-30)35-25(23)33-17-21-4-5-22(19-39)24(31)16-21;20-15-7-12(1-2-13(15)10-25)8-21-16-14(17(26)27)9-22-18(23-16)24-6-5-19(11-24)3-4-19/h4-5,16,18,39H,6-15,17,19-20H2,1-3H3,(H,32,40)(H,33,34,35);1-2,7,9,25H,3-6,8,10-11H2,(H,26,27)(H,21,22,23).
What are the key properties of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 989.02 g/mol, XLogP of 6.43, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 158163039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).