tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C29H39N7O6 — CID 146570244

About tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 146570244) has the molecular formula C29H39N7O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 146570244
• Molecular Formula: C29H39N7O6
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.30
• IUPAC Name: tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: CO[C@@H]1CCC[C@@H](NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Nc4cccn([C@@H]5CC[C@@H]5O)c4=O)nc23)C1
• InChI: InChI=1S/C29H39N7O6/c1-29(2,3)42-28(40)34(4)24-15-23(32-20-10-7-13-35(27(20)39)21-11-12-22(21)37)33-25-19(16-30-36(24)25)26(38)31-17-8-6-9-18(14-17)41-5/h7,10,13,15-18,21-22,37H,6,8-9,11-12,14H2,1-5H3,(H,31,38)(H,32,33)/t17-,18-,21-,22+/m1/s1
• InChIKey: MWBHCIYXKSLUID-YHBROIRLSA-N
• XLogP: 3.39
• TPSA: 152.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 146570244) is tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CO[C@@H]1CCC[C@@H](NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Nc4cccn([C@@H]5CC[C@@H]5O)c4=O)nc23)C1.

What is the InChIKey of tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The InChIKey is MWBHCIYXKSLUID-YHBROIRLSA-N. The full InChI is InChI=1S/C29H39N7O6/c1-29(2,3)42-28(40)34(4)24-15-23(32-20-10-7-13-35(27(20)39)21-11-12-22(21)37)33-25-19(16-30-36(24)25)26(38)31-17-8-6-9-18(14-17)41-5/h7,10,13,15-18,21-22,37H,6,8-9,11-12,14H2,1-5H3,(H,31,38)(H,32,33)/t17-,18-,21-,22+/m1/s1.

What are the key properties of tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 581.67 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 146570244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).