N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride

C29H42ClN9O4 — CID 66630991

About N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride

N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride (PubChem CID 66630991) has the molecular formula C29H42ClN9O4 and a molecular weight of 616.17 g/mol. Its IUPAC name is N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride
• PubChem CID: 66630991
• Molecular Formula: C29H42ClN9O4
• Molecular Weight: 616.17 g/mol
• Exact Mass: 615.30
• IUPAC Name: N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCCC(C)(C)C)nc(N4CC[C@@H](NC(=O)c5ccncc5)C4)nc32)[C@H](O)[C@@H]1O.Cl
• InChI: InChI=1S/C29H41N9O4.ClH/c1-5-21(39)34-19-14-20(24(41)23(19)40)38-16-32-22-25(31-12-9-29(2,3)4)35-28(36-26(22)38)37-13-8-18(15-37)33-27(42)17-6-10-30-11-7-17;/h6-7,10-11,16,18-20,23-24,40-41H,5,8-9,12-15H2,1-4H3,(H,33,42)(H,34,39)(H,31,35,36);1H/t18-,19+,20-,23-,24+;/m1./s1
• InChIKey: PXNDLIMLOPLVHY-AHEHEBMHSA-N
• XLogP: 2.06
• TPSA: 170.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.17
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride?

The IUPAC name of N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride (CID 66630991) is N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride.

What is the SMILES notation for N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride?

The canonical SMILES for N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCCC(C)(C)C)nc(N4CC[C@@H](NC(=O)c5ccncc5)C4)nc32)[C@H](O)[C@@H]1O.Cl.

What is the InChIKey of N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride?

The InChIKey is PXNDLIMLOPLVHY-AHEHEBMHSA-N. The full InChI is InChI=1S/C29H41N9O4.ClH/c1-5-21(39)34-19-14-20(24(41)23(19)40)38-16-32-22-25(31-12-9-29(2,3)4)35-28(36-26(22)38)37-13-8-18(15-37)33-27(42)17-6-10-30-11-7-17;/h6-7,10-11,16,18-20,23-24,40-41H,5,8-9,12-15H2,1-4H3,(H,33,42)(H,34,39)(H,31,35,36);1H/t18-,19+,20-,23-,24+;/m1./s1.

What are the key properties of N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride?

N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride has a molecular weight of 616.17 g/mol, XLogP of 2.06, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride is sourced from PubChem (CID 66630991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).