N-[[(4S,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]-5-methylpyridine-3-carboxamide

C28H35N9O4 — CID 169306664

IUPACN-[[(4S,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]-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)[C@@H](O)C34NC(N)=NC24)c1
InChIInChI=1S/C28H35N9O4/c1-14-9-15(11-31-10-14)23(39)32-12-18-21-28(36-25(29)35-21)22(38)19(13-37(28)26(30)34-18)33-24(40)16-5-4-6-17-20(16)41-8-7-27(17,2)3/h4-6,9-11,18-19,21-22,38H,7-8,12-13H2,1-3H3,(H2,30,34)(H,32,39)(H,33,40)(H3,29,35,36)/t18-,19?,21?,22+,28?/m0/s1
InChIKeyYJXHWTVSAIMTJS-ZFYBTHJKSA-N
MW561.65 g/mol
LogP-0.67
Rot. Bonds5

About N-[[(4S,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]-5-methylpyridine-3-carboxamide

N-[[(4S,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]-5-methylpyridine-3-carboxamide (PubChem CID 169306664) has the molecular formula C28H35N9O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[[(4S,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]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(4S,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]-5-methylpyridine-3-carboxamide
PubChem CID169306664
Molecular FormulaC28H35N9O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC NameN-[[(4S,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]-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)[C@@H](O)C34NC(N)=NC24)c1
InChIInChI=1S/C28H35N9O4/c1-14-9-15(11-31-10-14)23(39)32-12-18-21-28(36-25(29)35-21)22(38)19(13-37(28)26(30)34-18)33-24(40)16-5-4-6-17-20(16)41-8-7-27(17,2)3/h4-6,9-11,18-19,21-22,38H,7-8,12-13H2,1-3H3,(H2,30,34)(H,32,39)(H,33,40)(H3,29,35,36)/t18-,19?,21?,22+,28?/m0/s1
InChIKeyYJXHWTVSAIMTJS-ZFYBTHJKSA-N
XLogP-0.67
TPSA192.58 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 5-0.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[[(4S,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]-5-methylpyridine-3-carboxamide with MolForge

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Related Compounds

N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 163568998
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]pyridine-2-carboxamide
CID 169306465
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
N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 166934069
N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[[(3-methylbenzoyl)amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 166934194
N-[[(3aS,4S,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-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide
CID 169306502
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
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[[(3-fluorobenzoyl)amino]methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 166934229
N-[[(4S,10R)-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]-6-methylpyridine-2-carboxamide
CID 169306652
N-[2,6-diamino-10,10-dihydroxy-4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 166934225
N-[[(3aS,4S,10R,10aS)-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-3-ium-4-yl]methyl]pyridazine-3-carboxamide
CID 169306619
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 166934198

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,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]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[[(4S,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]-5-methylpyridine-3-carboxamide (CID 169306664) is N-[[(4S,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]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[[(4S,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]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[[(4S,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]-5-methylpyridine-3-carboxamide is Cc1cncc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)[C@@H](O)C34NC(N)=NC24)c1.
What is the InChIKey of N-[[(4S,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]-5-methylpyridine-3-carboxamide?
The InChIKey is YJXHWTVSAIMTJS-ZFYBTHJKSA-N. The full InChI is InChI=1S/C28H35N9O4/c1-14-9-15(11-31-10-14)23(39)32-12-18-21-28(36-25(29)35-21)22(38)19(13-37(28)26(30)34-18)33-24(40)16-5-4-6-17-20(16)41-8-7-27(17,2)3/h4-6,9-11,18-19,21-22,38H,7-8,12-13H2,1-3H3,(H2,30,34)(H,32,39)(H,33,40)(H3,29,35,36)/t18-,19?,21?,22+,28?/m0/s1.
What are the key properties of N-[[(4S,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]-5-methylpyridine-3-carboxamide?
N-[[(4S,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]-5-methylpyridine-3-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,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]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 169306664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).