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

C85H107ClN24O13 — CID 158908147

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

3-amino-1-[(1S,3R)-3-isocyanocyclohexyl]pyridin-2-one;tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158908147) has the molecular formula C85H107ClN24O13 and a molecular weight of 1708.40 g/mol. Its IUPAC name is 3-amino-1-[(1S,3R)-3-isocyanocyclohexyl]pyridin-2-one;tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-[(1S,3R)-3-isocyanocyclohexyl]pyridin-2-one;tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158908147
• Molecular Formula: C85H107ClN24O13
• Molecular Weight: 1708.40 g/mol
• Exact Mass: 1706.81
• IUPAC Name: 3-amino-1-[(1S,3R)-3-isocyanocyclohexyl]pyridin-2-one;tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CO[C@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.[C-]#[N+][C@@H]1CCC[C@H](n2cccc(N)c2=O)C1.[C-]#[N+][C@@H]1CCC[C@H](n2cccc(Nc3cc(N(C)C(=O)OC(C)(C)C)n4ncc(C(=O)NC5CC[C@@H]5OC)c4n3)c2=O)C1.[C-]#[N+][C@@H]1CCC[C@H](n2cccc(Nc3cc(NC)n4ncc(C(=O)NC5CC[C@@H]5OC)c4n3)c2=O)C1
• InChI: InChI=1S/C30H38N8O5.C25H30N8O3.C18H24ClN5O4.C12H15N3O/c1-30(2,3)43-29(41)36(5)25-16-24(33-22-11-8-14-37(28(22)40)19-10-7-9-18(15-19)31-4)35-26-20(17-32-38(25)26)27(39)34-21-12-13-23(21)42-6;1-26-15-6-4-7-16(12-15)32-11-5-8-19(25(32)35)29-21-13-22(27-2)33-23(31-21)17(14-28-33)24(34)30-18-9-10-20(18)36-3;1-18(2,3)28-17(26)23(4)14-8-13(19)22-15-10(9-20-24(14)15)16(25)21-11-6-7-12(11)27-5;1-14-9-4-2-5-10(8-9)15-7-3-6-11(13)12(15)16/h8,11,14,16-19,21,23H,7,9-10,12-13,15H2,1-3,5-6H3,(H,33,35)(H,34,39);5,8,11,13-16,18,20,27H,4,6-7,9-10,12H2,2-3H3,(H,29,31)(H,30,34);8-9,11-12H,6-7H2,1-5H3,(H,21,25);3,6-7,9-10H,2,4-5,8,13H2/t18-,19+,21?,23+;15-,16+,18?,20+;11?,12-;9-,10+/m1101/s1
• InChIKey: JGHPGGQIZJEANO-WTEGBUBHSA-N
• XLogP: 11.80
• TPSA: 405.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1708.40
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-amino-1-[(1S,3R)-3-isocyanocyclohexyl]pyridin-2-one;tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158908147) is 3-amino-1-[(1S,3R)-3-isocyanocyclohexyl]pyridin-2-one;tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 3-amino-1-[(1S,3R)-3-isocyanocyclohexyl]pyridin-2-one;tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CO[C@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.[C-]#[N+][C@@H]1CCC[C@H](n2cccc(N)c2=O)C1.[C-]#[N+][C@@H]1CCC[C@H](n2cccc(Nc3cc(N(C)C(=O)OC(C)(C)C)n4ncc(C(=O)NC5CC[C@@H]5OC)c4n3)c2=O)C1.[C-]#[N+][C@@H]1CCC[C@H](n2cccc(Nc3cc(NC)n4ncc(C(=O)NC5CC[C@@H]5OC)c4n3)c2=O)C1.

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

The InChIKey is JGHPGGQIZJEANO-WTEGBUBHSA-N. The full InChI is InChI=1S/C30H38N8O5.C25H30N8O3.C18H24ClN5O4.C12H15N3O/c1-30(2,3)43-29(41)36(5)25-16-24(33-22-11-8-14-37(28(22)40)19-10-7-9-18(15-19)31-4)35-26-20(17-32-38(25)26)27(39)34-21-12-13-23(21)42-6;1-26-15-6-4-7-16(12-15)32-11-5-8-19(25(32)35)29-21-13-22(27-2)33-23(31-21)17(14-28-33)24(34)30-18-9-10-20(18)36-3;1-18(2,3)28-17(26)23(4)14-8-13(19)22-15-10(9-20-24(14)15)16(25)21-11-6-7-12(11)27-5;1-14-9-4-2-5-10(8-9)15-7-3-6-11(13)12(15)16/h8,11,14,16-19,21,23H,7,9-10,12-13,15H2,1-3,5-6H3,(H,33,35)(H,34,39);5,8,11,13-16,18,20,27H,4,6-7,9-10,12H2,2-3H3,(H,29,31)(H,30,34);8-9,11-12H,6-7H2,1-5H3,(H,21,25);3,6-7,9-10H,2,4-5,8,13H2/t18-,19+,21?,23+;15-,16+,18?,20+;11?,12-;9-,10+/m1101/s1.

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

3-amino-1-[(1S,3R)-3-isocyanocyclohexyl]pyridin-2-one;tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1708.40 g/mol, XLogP of 11.80, 19 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[(1S,3R)-3-isocyanocyclohexyl]pyridin-2-one;tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]amino]-N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158908147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).