5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C23H27N9 — CID 168933672

About 5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 168933672) has the molecular formula C23H27N9 and a molecular weight of 429.53 g/mol. Its IUPAC name is 5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 168933672
• Molecular Formula: C23H27N9
• Molecular Weight: 429.53 g/mol
• Exact Mass: 429.24
• IUPAC Name: 5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C[C@@H]1CN(c2ccnc(CNc3ncnc4[nH]cc(-c5ccnc(N)c5)c34)c2)C[C@H](C)N1
• InChI: InChI=1S/C23H27N9/c1-14-11-32(12-15(2)31-14)18-4-6-25-17(8-18)9-27-22-21-19(10-28-23(21)30-13-29-22)16-3-5-26-20(24)7-16/h3-8,10,13-15,31H,9,11-12H2,1-2H3,(H2,24,26)(H2,27,28,29,30)/t14-,15+
• InChIKey: ARIRAQBRMMNCJO-GASCZTMLSA-N
• XLogP: 2.80
• TPSA: 120.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.53
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 168933672) is 5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@@H]1CN(c2ccnc(CNc3ncnc4[nH]cc(-c5ccnc(N)c5)c34)c2)C[C@H](C)N1.

What is the InChIKey of 5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is ARIRAQBRMMNCJO-GASCZTMLSA-N. The full InChI is InChI=1S/C23H27N9/c1-14-11-32(12-15(2)31-14)18-4-6-25-17(8-18)9-27-22-21-19(10-28-23(21)30-13-29-22)16-3-5-26-20(24)7-16/h3-8,10,13-15,31H,9,11-12H2,1-2H3,(H2,24,26)(H2,27,28,29,30)/t14-,15+.

What are the key properties of 5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 429.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-4-pyridinyl)-N-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 168933672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).