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

C30H38N8O5 — CID 153486239

About 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

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 (PubChem CID 153486239) has the molecular formula C30H38N8O5 and a molecular weight of 590.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 153486239
• Molecular Formula: C30H38N8O5
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.30
• IUPAC Name: 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
• SMILES: [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
• InChI: InChI=1S/C30H38N8O5/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/h8,11,14,16-19,21,23H,7,9-10,12-13,15H2,1-3,5-6H3,(H,33,35)(H,34,39)/t18-,19+,21?,23+/m1/s1
• InChIKey: YSDKDISYLAYTOH-LTOQZJPHSA-N
• XLogP: 4.32
• TPSA: 136.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 153486239) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [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.

What is the InChIKey of 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?

The InChIKey is YSDKDISYLAYTOH-LTOQZJPHSA-N. The full InChI is InChI=1S/C30H38N8O5/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/h8,11,14,16-19,21,23H,7,9-10,12-13,15H2,1-3,5-6H3,(H,33,35)(H,34,39)/t18-,19+,21?,23+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 590.69 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 153486239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).