2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine

C25H30ClN7 — CID 158309890

About 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine

2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158309890) has the molecular formula C25H30ClN7 and a molecular weight of 464.02 g/mol. Its IUPAC name is 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 158309890
• Molecular Formula: C25H30ClN7
• Molecular Weight: 464.02 g/mol
• Exact Mass: 463.23
• IUPAC Name: 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)Cn1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C)nc(-c3c[nH]c4ncc(Cl)nc34)nc21
• InChI: InChI=1S/C25H30ClN7/c1-13(2)12-33-9-8-17-22(30-20-14(3)15-4-6-16(20)7-5-15)31-23(32-25(17)33)18-10-27-24-21(18)29-19(26)11-28-24/h8-11,13-16,20H,4-7,12H2,1-3H3,(H,27,28)(H,30,31,32)/t14-,15?,16?,20+/m0/s1
• InChIKey: YHAJVRZAGRSOFB-DRUAIGIBSA-N
• XLogP: 5.92
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.02
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 158309890) is 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)Cn1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C)nc(-c3c[nH]c4ncc(Cl)nc34)nc21.

What is the InChIKey of 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is YHAJVRZAGRSOFB-DRUAIGIBSA-N. The full InChI is InChI=1S/C25H30ClN7/c1-13(2)12-33-9-8-17-22(30-20-14(3)15-4-6-16(20)7-5-15)31-23(32-25(17)33)18-10-27-24-21(18)29-19(26)11-28-24/h8-11,13-16,20H,4-7,12H2,1-3H3,(H,27,28)(H,30,31,32)/t14-,15?,16?,20+/m0/s1.

What are the key properties of 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine?

2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 464.02 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158309890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).