tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate

C30H35BrN6O2 — CID 91349808

About tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate

tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate (PubChem CID 91349808) has the molecular formula C30H35BrN6O2 and a molecular weight of 591.55 g/mol. Its IUPAC name is tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate
• PubChem CID: 91349808
• Molecular Formula: C30H35BrN6O2
• Molecular Weight: 591.55 g/mol
• Exact Mass: 590.20
• IUPAC Name: tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate
• SMILES: CN(C)c1c(Br)c(C2CCC(NC(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
• InChI: InChI=1S/C30H35BrN6O2/c1-30(2,3)39-29(38)34-22-14-11-20(12-15-22)26-25(31)28(36(4)5)37-27(35-26)23(18-33-37)21-13-16-24(32-17-21)19-9-7-6-8-10-19/h6-10,13,16-18,20,22H,11-12,14-15H2,1-5H3,(H,34,38)
• InChIKey: WHIKYJMFSRDXCC-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.55
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate (CID 91349808) is tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate is CN(C)c1c(Br)c(C2CCC(NC(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.

What is the InChIKey of tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate?

The InChIKey is WHIKYJMFSRDXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN6O2/c1-30(2,3)39-29(38)34-22-14-11-20(12-15-22)26-25(31)28(36(4)5)37-27(35-26)23(18-33-37)21-13-16-24(32-17-21)19-9-7-6-8-10-19/h6-10,13,16-18,20,22H,11-12,14-15H2,1-5H3,(H,34,38).

What are the key properties of tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate?

tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate has a molecular weight of 591.55 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate is sourced from PubChem (CID 91349808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).