tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C29H34N8O5 — CID 137450215

About tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137450215) has the molecular formula C29H34N8O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 137450215
• Molecular Formula: C29H34N8O5
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.27
• IUPAC Name: tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: CO[C@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(-c4ccc(C)nc4)c3=O)nc12
• InChI: InChI=1S/C29H34N8O5/c1-17-9-10-18(15-30-17)36-13-7-8-21(27(36)39)32-23-14-24(35(5)28(40)42-29(2,3)4)37-25(34-23)19(16-31-37)26(38)33-20-11-12-22(20)41-6/h7-10,13-16,20,22H,11-12H2,1-6H3,(H,32,34)(H,33,38)/t20?,22-/m0/s1
• InChIKey: HKFJVDSXVQDSKQ-IAXKEJLGSA-N
• XLogP: 3.61
• TPSA: 144.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137450215) is tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CO[C@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(-c4ccc(C)nc4)c3=O)nc12.

What is the InChIKey of tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The InChIKey is HKFJVDSXVQDSKQ-IAXKEJLGSA-N. The full InChI is InChI=1S/C29H34N8O5/c1-17-9-10-18(15-30-17)36-13-7-8-21(27(36)39)32-23-14-24(35(5)28(40)42-29(2,3)4)37-25(34-23)19(16-31-37)26(38)33-20-11-12-22(20)41-6/h7-10,13-16,20,22H,11-12H2,1-6H3,(H,32,34)(H,33,38)/t20?,22-/m0/s1.

What are the key properties of tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 574.64 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2S)-2-methoxycyclobutyl]carbamoyl]-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137450215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).