N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide

C27H33N9O3 — CID 169306467

IUPACN-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCN(C[C@@H]1N=C(N)N2CC(NC(=O)c3cccc4c3CCCC4)[C@@H](O)[C@@]23NC(N)=N[C@@H]13)C(=O)c1ccccn1
InChIInChI=1S/C27H33N9O3/c1-35(24(39)18-11-4-5-12-30-18)13-19-21-27(34-25(28)33-21)22(37)20(14-36(27)26(29)32-19)31-23(38)17-10-6-8-15-7-2-3-9-16(15)17/h4-6,8,10-12,19-22,37H,2-3,7,9,13-14H2,1H3,(H2,29,32)(H,31,38)(H3,28,33,34)/t19-,20?,21-,22+,27-/m0/s1
InChIKeyUOQFPLJJJVJNKX-ADHLPCSWSA-N
MW531.62 g/mol
LogP-0.81
Rot. Bonds5

About N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide

N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 169306467) has the molecular formula C27H33N9O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide
PubChem CID169306467
Molecular FormulaC27H33N9O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC NameN-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCN(C[C@@H]1N=C(N)N2CC(NC(=O)c3cccc4c3CCCC4)[C@@H](O)[C@@]23NC(N)=N[C@@H]13)C(=O)c1ccccn1
InChIInChI=1S/C27H33N9O3/c1-35(24(39)18-11-4-5-12-30-18)13-19-21-27(34-25(28)33-21)22(37)20(14-36(27)26(29)32-19)31-23(38)17-10-6-8-15-7-2-3-9-16(15)17/h4-6,8,10-12,19-22,37H,2-3,7,9,13-14H2,1H3,(H2,29,32)(H,31,38)(H3,28,33,34)/t19-,20?,21-,22+,27-/m0/s1
InChIKeyUOQFPLJJJVJNKX-ADHLPCSWSA-N
XLogP-0.81
TPSA174.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide
CID 169306527
N-[[(4S,10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-6-ethylpyridazine-3-carboxamide
CID 169306378
N-[(10R,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 163637463
(10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid
CID 142446600
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-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide
CID 169306567
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-[[(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-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide
CID 166717475
N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide
CID 169306445
N-[2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
CID 166717467
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

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide (CID 169306467) is N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide is CN(C[C@@H]1N=C(N)N2CC(NC(=O)c3cccc4c3CCCC4)[C@@H](O)[C@@]23NC(N)=N[C@@H]13)C(=O)c1ccccn1.
What is the InChIKey of N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is UOQFPLJJJVJNKX-ADHLPCSWSA-N. The full InChI is InChI=1S/C27H33N9O3/c1-35(24(39)18-11-4-5-12-30-18)13-19-21-27(34-25(28)33-21)22(37)20(14-36(27)26(29)32-19)31-23(38)17-10-6-8-15-7-2-3-9-16(15)17/h4-6,8,10-12,19-22,37H,2-3,7,9,13-14H2,1H3,(H2,29,32)(H,31,38)(H3,28,33,34)/t19-,20?,21-,22+,27-/m0/s1.
What are the key properties of N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide?
N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 531.62 g/mol, XLogP of -0.81, 5 rotatable bonds, 5 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-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 169306467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).