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

C29H39N7O6 — CID 139383965

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

tert-butyl N-[3-[[(3R)-3-hydroxycyclohexyl]carbamoyl]-5-[[1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 139383965) has the molecular formula C29H39N7O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3R)-3-hydroxycyclohexyl]carbamoyl]-5-[[1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(3R)-3-hydroxycyclohexyl]carbamoyl]-5-[[1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 139383965
• Molecular Formula: C29H39N7O6
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.30
• IUPAC Name: tert-butyl N-[3-[[(3R)-3-hydroxycyclohexyl]carbamoyl]-5-[[1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn([C@@H]3CCCOC3)c2=O)nc2c(C(=O)NC3CCC[C@@H](O)C3)cnn12
• InChI: InChI=1S/C29H39N7O6/c1-29(2,3)42-28(40)34(4)24-15-23(32-22-11-6-12-35(27(22)39)19-9-7-13-41-17-19)33-25-21(16-30-36(24)25)26(38)31-18-8-5-10-20(37)14-18/h6,11-12,15-16,18-20,37H,5,7-10,13-14,17H2,1-4H3,(H,31,38)(H,32,33)/t18?,19-,20-/m1/s1
• InChIKey: JTUCBCRHMODKKB-FXJNCMGBSA-N
• XLogP: 3.39
• TPSA: 152.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• 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-[3-[[(3R)-3-hydroxycyclohexyl]carbamoyl]-5-[[1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[(3R)-3-hydroxycyclohexyl]carbamoyl]-5-[[1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 139383965) is tert-butyl N-[3-[[(3R)-3-hydroxycyclohexyl]carbamoyl]-5-[[1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[3-[[(3R)-3-hydroxycyclohexyl]carbamoyl]-5-[[1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn([C@@H]3CCCOC3)c2=O)nc2c(C(=O)NC3CCC[C@@H](O)C3)cnn12.

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

The InChIKey is JTUCBCRHMODKKB-FXJNCMGBSA-N. The full InChI is InChI=1S/C29H39N7O6/c1-29(2,3)42-28(40)34(4)24-15-23(32-22-11-6-12-35(27(22)39)19-9-7-13-41-17-19)33-25-21(16-30-36(24)25)26(38)31-18-8-5-10-20(37)14-18/h6,11-12,15-16,18-20,37H,5,7-10,13-14,17H2,1-4H3,(H,31,38)(H,32,33)/t18?,19-,20-/m1/s1.

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

tert-butyl N-[3-[[(3R)-3-hydroxycyclohexyl]carbamoyl]-5-[[1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 581.67 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(3R)-3-hydroxycyclohexyl]carbamoyl]-5-[[1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 139383965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).