N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide

C32H31N9O3 — CID 166717500

IUPACN-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
SMILESNC1=NC2[C@H](CN3C(=O)CN(c4ccccc4)C3=O)N=C(N)N3CC(NC(=O)c4cccc5c4Cc4ccccc4-5)CC23N1
InChIInChI=1S/C32H31N9O3/c33-29-37-27-25(16-40-26(42)17-39(31(40)44)20-8-2-1-3-9-20)36-30(34)41-15-19(14-32(27,41)38-29)35-28(43)23-12-6-11-22-21-10-5-4-7-18(21)13-24(22)23/h1-12,19,25,27H,13-17H2,(H2,34,36)(H,35,43)(H3,33,37,38)/t19?,25-,27?,32?/m0/s1
InChIKeyVWJBVOQUSZRCSF-SNWMHBQMSA-N
MW589.66 g/mol
LogP1.21
Rot. Bonds5

About N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide

N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide (PubChem CID 166717500) has the molecular formula C32H31N9O3 and a molecular weight of 589.66 g/mol. Its IUPAC name is N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
PubChem CID166717500
Molecular FormulaC32H31N9O3
Molecular Weight589.66 g/mol
Exact Mass589.25
IUPAC NameN-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
SMILESNC1=NC2[C@H](CN3C(=O)CN(c4ccccc4)C3=O)N=C(N)N3CC(NC(=O)c4cccc5c4Cc4ccccc4-5)CC23N1
InChIInChI=1S/C32H31N9O3/c33-29-37-27-25(16-40-26(42)17-39(31(40)44)20-8-2-1-3-9-20)36-30(34)41-15-19(14-32(27,41)38-29)35-28(43)23-12-6-11-22-21-10-5-4-7-18(21)13-24(22)23/h1-12,19,25,27H,13-17H2,(H2,34,36)(H,35,43)(H3,33,37,38)/t19?,25-,27?,32?/m0/s1
InChIKeyVWJBVOQUSZRCSF-SNWMHBQMSA-N
XLogP1.21
TPSA161.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.66
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide with MolForge

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Related Compounds

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-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
CID 130335147
N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
CID 130343783
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 153469652
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide
CID 164845957
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide
CID 153469588
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,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide
CID 164845896
N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 166717346
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide
CID 164845868
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-dimethyl-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 164845819
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7,7-dimethyl-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 167547487

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide?
The IUPAC name of N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide (CID 166717500) is N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide.
What is the SMILES notation for N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide?
The canonical SMILES for N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide is NC1=NC2[C@H](CN3C(=O)CN(c4ccccc4)C3=O)N=C(N)N3CC(NC(=O)c4cccc5c4Cc4ccccc4-5)CC23N1.
What is the InChIKey of N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide?
The InChIKey is VWJBVOQUSZRCSF-SNWMHBQMSA-N. The full InChI is InChI=1S/C32H31N9O3/c33-29-37-27-25(16-40-26(42)17-39(31(40)44)20-8-2-1-3-9-20)36-30(34)41-15-19(14-32(27,41)38-29)35-28(43)23-12-6-11-22-21-10-5-4-7-18(21)13-24(22)23/h1-12,19,25,27H,13-17H2,(H2,34,36)(H,35,43)(H3,33,37,38)/t19?,25-,27?,32?/m0/s1.
What are the key properties of N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide?
N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide has a molecular weight of 589.66 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide is sourced from PubChem (CID 166717500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).