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

C27H37N7O5 — CID 139401917

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

tert-butyl N-[3-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 139401917) has the molecular formula C27H37N7O5 and a molecular weight of 539.64 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 139401917
• Molecular Formula: C27H37N7O5
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.29
• IUPAC Name: tert-butyl N-[3-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: CC(C)n1cccc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)N[C@H]4CCC[C@H](O)C4)c3n2)c1=O
• InChI: InChI=1S/C27H37N7O5/c1-16(2)33-12-8-11-20(25(33)37)30-21-14-22(32(6)26(38)39-27(3,4)5)34-23(31-21)19(15-28-34)24(36)29-17-9-7-10-18(35)13-17/h8,11-12,14-18,35H,7,9-10,13H2,1-6H3,(H,29,36)(H,30,31)/t17-,18-/m0/s1
• InChIKey: GKFFGNRKMIENME-ROUUACIJSA-N
• XLogP: 3.62
• TPSA: 143.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 139401917) is tert-butyl N-[3-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[3-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CC(C)n1cccc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)N[C@H]4CCC[C@H](O)C4)c3n2)c1=O.

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

The InChIKey is GKFFGNRKMIENME-ROUUACIJSA-N. The full InChI is InChI=1S/C27H37N7O5/c1-16(2)33-12-8-11-20(25(33)37)30-21-14-22(32(6)26(38)39-27(3,4)5)34-23(31-21)19(15-28-34)24(36)29-17-9-7-10-18(35)13-17/h8,11-12,14-18,35H,7,9-10,13H2,1-6H3,(H,29,36)(H,30,31)/t17-,18-/m0/s1.

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

tert-butyl N-[3-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 539.64 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 139401917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).