N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide

C29H37N9O3 — CID 169306557

About N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide

N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide (PubChem CID 169306557) has the molecular formula C29H37N9O3 and a molecular weight of 559.68 g/mol. Its IUPAC name is N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide
• PubChem CID: 169306557
• Molecular Formula: C29H37N9O3
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.30
• IUPAC Name: N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide
• SMILES: Cc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5(C)C)[C@@H](O)[C@@]34NC(N)=N[C@@H]24)nc1
• InChI: InChI=1S/C29H37N9O3/c1-15-9-10-19(32-12-15)25(41)33-13-20-22-29(37-26(30)36-22)23(39)21(14-38(29)27(31)35-20)34-24(40)17-6-4-8-18-16(17)7-5-11-28(18,2)3/h4,6,8-10,12,20-23,39H,5,7,11,13-14H2,1-3H3,(H2,31,35)(H,33,41)(H,34,40)(H3,30,36,37)/t20-,21?,22-,23+,29-/m0/s1
• InChIKey: YHXCWCCSGYYFNW-WAMJNLJHSA-N
• XLogP: -0.11
• TPSA: 183.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide?

The IUPAC name of N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide (CID 169306557) is N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide?

The canonical SMILES for N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide is Cc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5(C)C)[C@@H](O)[C@@]34NC(N)=N[C@@H]24)nc1.

What is the InChIKey of N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide?

The InChIKey is YHXCWCCSGYYFNW-WAMJNLJHSA-N. The full InChI is InChI=1S/C29H37N9O3/c1-15-9-10-19(32-12-15)25(41)33-13-20-22-29(37-26(30)36-22)23(39)21(14-38(29)27(31)35-20)34-24(40)17-6-4-8-18-16(17)7-5-11-28(18,2)3/h4,6,8-10,12,20-23,39H,5,7,11,13-14H2,1-3H3,(H2,31,35)(H,33,41)(H,34,40)(H3,30,36,37)/t20-,21?,22-,23+,29-/m0/s1.

What are the key properties of N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide?

N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide has a molecular weight of 559.68 g/mol, XLogP of -0.11, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide is sourced from PubChem (CID 169306557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).