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

C28H35N9O4 — CID 169306541

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

N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-3-methylpyridine-2-carboxamide (PubChem CID 169306541) has the molecular formula C28H35N9O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-3-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-3-methylpyridine-2-carboxamide
• PubChem CID: 169306541
• Molecular Formula: C28H35N9O4
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.28
• IUPAC Name: N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-3-methylpyridine-2-carboxamide
• SMILES: Cc1cccnc1C(=O)NC[C@@H]1N=C(N)N2C[C@@H](NC(=O)c3cccc4c3OCCC4(C)C)[C@@H](O)C23NC(N)=NC13
• InChI: InChI=1S/C28H35N9O4/c1-14-6-5-10-31-19(14)24(40)32-12-17-21-28(36-25(29)35-21)22(38)18(13-37(28)26(30)34-17)33-23(39)15-7-4-8-16-20(15)41-11-9-27(16,2)3/h4-8,10,17-18,21-22,38H,9,11-13H2,1-3H3,(H2,30,34)(H,32,40)(H,33,39)(H3,29,35,36)/t17-,18+,21?,22+,28?/m0/s1
• InChIKey: FOSUISJSVSRYPH-RRPBVRBASA-N
• XLogP: -0.67
• TPSA: 192.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-3-methylpyridine-2-carboxamide (CID 169306541) is N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-3-methylpyridine-2-carboxamide.

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

The canonical SMILES for N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-3-methylpyridine-2-carboxamide is Cc1cccnc1C(=O)NC[C@@H]1N=C(N)N2C[C@@H](NC(=O)c3cccc4c3OCCC4(C)C)[C@@H](O)C23NC(N)=NC13.

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

The InChIKey is FOSUISJSVSRYPH-RRPBVRBASA-N. The full InChI is InChI=1S/C28H35N9O4/c1-14-6-5-10-31-19(14)24(40)32-12-17-21-28(36-25(29)35-21)22(38)18(13-37(28)26(30)34-17)33-23(39)15-7-4-8-16-20(15)41-11-9-27(16,2)3/h4-8,10,17-18,21-22,38H,9,11-13H2,1-3H3,(H2,30,34)(H,32,40)(H,33,39)(H3,29,35,36)/t17-,18+,21?,22+,28?/m0/s1.

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

N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-3-methylpyridine-2-carboxamide has a molecular weight of 561.65 g/mol, XLogP of -0.67, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 169306541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).