bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C101H130ClF6N25O22 — CID 161210319

About bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 161210319) has the molecular formula C101H130ClF6N25O22 and a molecular weight of 2195.74 g/mol. Its IUPAC name is bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 161210319
• Molecular Formula: C101H130ClF6N25O22
• Molecular Weight: 2195.74 g/mol
• Exact Mass: 2193.94
• IUPAC Name: bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)NC3CCC3(F)F)cnn12.CNc1cc(Nc2cccn([C@H]3CCOC[C@H]3OC)c2=O)nc2c(C(=O)NC3CCC3(F)F)cnn12.CO[C@@H]1COCC[C@@H]1n1cccc(N)c1=O.CO[C@@H]1COCC[C@@H]1n1cccc(N)c1=O.CO[C@@H]1COCC[C@@H]1n1cccc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)NC4CCC4(F)F)c3n2)c1=O.CO[C@H]1COCC[C@H]1n1cccc(N)c1=O
• InChI: InChI=1S/C28H35F2N7O6.C23H27F2N7O4.C17H20ClF2N5O3.3C11H16N2O3/c1-27(2,3)43-26(40)35(4)22-13-21(32-17-7-6-11-36(25(17)39)18-9-12-42-15-19(18)41-5)34-23-16(14-31-37(22)23)24(38)33-20-8-10-28(20,29)30;1-26-19-10-18(28-14-4-3-8-31(22(14)34)15-6-9-36-12-16(15)35-2)30-20-13(11-27-32(19)20)21(33)29-17-5-7-23(17,24)25;1-16(2,3)28-15(27)24(4)12-7-11(18)23-13-9(8-21-25(12)13)14(26)22-10-5-6-17(10,19)20;3*1-15-10-7-16-6-4-9(10)13-5-2-3-8(12)11(13)14/h6-7,11,13-14,18-20H,8-10,12,15H2,1-5H3,(H,32,34)(H,33,38);3-4,8,10-11,15-17,26H,5-7,9,12H2,1-2H3,(H,28,30)(H,29,33);7-8,10H,5-6H2,1-4H3,(H,22,26);3*2-3,5,9-10H,4,6-7,12H2,1H3/t18-,19+,20?;15-,16+,17?;;3*9-,10+/m00.100/s1
• InChIKey: UWDLLQADERCUGS-NHLXFKALSA-N
• XLogP: 10.19
• TPSA: 553.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 23
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2195.74
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 161210319) is bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)NC3CCC3(F)F)cnn12.CNc1cc(Nc2cccn([C@H]3CCOC[C@H]3OC)c2=O)nc2c(C(=O)NC3CCC3(F)F)cnn12.CO[C@@H]1COCC[C@@H]1n1cccc(N)c1=O.CO[C@@H]1COCC[C@@H]1n1cccc(N)c1=O.CO[C@@H]1COCC[C@@H]1n1cccc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)NC4CCC4(F)F)c3n2)c1=O.CO[C@H]1COCC[C@H]1n1cccc(N)c1=O.

What is the InChIKey of bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UWDLLQADERCUGS-NHLXFKALSA-N. The full InChI is InChI=1S/C28H35F2N7O6.C23H27F2N7O4.C17H20ClF2N5O3.3C11H16N2O3/c1-27(2,3)43-26(40)35(4)22-13-21(32-17-7-6-11-36(25(17)39)18-9-12-42-15-19(18)41-5)34-23-16(14-31-37(22)23)24(38)33-20-8-10-28(20,29)30;1-26-19-10-18(28-14-4-3-8-31(22(14)34)15-6-9-36-12-16(15)35-2)30-20-13(11-27-32(19)20)21(33)29-17-5-7-23(17,24)25;1-16(2,3)28-15(27)24(4)12-7-11(18)23-13-9(8-21-25(12)13)14(26)22-10-5-6-17(10,19)20;3*1-15-10-7-16-6-4-9(10)13-5-2-3-8(12)11(13)14/h6-7,11,13-14,18-20H,8-10,12,15H2,1-5H3,(H,32,34)(H,33,38);3-4,8,10-11,15-17,26H,5-7,9,12H2,1-2H3,(H,28,30)(H,29,33);7-8,10H,5-6H2,1-4H3,(H,22,26);3*2-3,5,9-10H,4,6-7,12H2,1H3/t18-,19+,20?;15-,16+,17?;;3*9-,10+/m00.100/s1.

What are the key properties of bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 2195.74 g/mol, XLogP of 10.19, 23 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 161210319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).