prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

C23H27BrN6O3 — CID 89373654

About prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 89373654) has the molecular formula C23H27BrN6O3 and a molecular weight of 515.41 g/mol. Its IUPAC name is prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
• PubChem CID: 89373654
• Molecular Formula: C23H27BrN6O3
• Molecular Weight: 515.41 g/mol
• Exact Mass: 514.13
• IUPAC Name: prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
• SMILES: C=C(C)OC(=O)N(Cc1cccnc1)c1cc(N[C@@H]2CCCC[C@@H]2CO)nc2c(Br)cnn12
• InChI: InChI=1S/C23H27BrN6O3/c1-15(2)33-23(32)29(13-16-6-5-9-25-11-16)21-10-20(28-22-18(24)12-26-30(21)22)27-19-8-4-3-7-17(19)14-31/h5-6,9-12,17,19,31H,1,3-4,7-8,13-14H2,2H3,(H,27,28)/t17-,19-/m1/s1
• InChIKey: HCQVKCFTIVFTLM-IEBWSBKVSA-N
• XLogP: 4.53
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.41
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

The IUPAC name of prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (CID 89373654) is prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

What is the SMILES notation for prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

The canonical SMILES for prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is C=C(C)OC(=O)N(Cc1cccnc1)c1cc(N[C@@H]2CCCC[C@@H]2CO)nc2c(Br)cnn12.

What is the InChIKey of prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

The InChIKey is HCQVKCFTIVFTLM-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H27BrN6O3/c1-15(2)33-23(32)29(13-16-6-5-9-25-11-16)21-10-20(28-22-18(24)12-26-30(21)22)27-19-8-4-3-7-17(19)14-31/h5-6,9-12,17,19,31H,1,3-4,7-8,13-14H2,2H3,(H,27,28)/t17-,19-/m1/s1.

What are the key properties of prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 515.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 89373654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).