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

C27H39N9O4 — CID 166933881

IUPACN-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)C5CCCN5)C5N=C(N)N[C@@]54[C@]3(C)O)cccc21
InChIInChI=1S/C27H39N9O4/c1-25(2)9-11-40-19-14(6-4-7-15(19)25)21(37)33-18-13-36-24(29)32-17(12-31-22(38)16-8-5-10-30-16)20-27(36,26(18,3)39)35-23(28)34-20/h4,6-7,16-18,20,30,39H,5,8-13H2,1-3H3,(H2,29,32)(H,31,38)(H,33,37)(H3,28,34,35)/t16?,17-,18?,20?,26+,27-/m0/s1
InChIKeyGMVUSTQSFJSONL-MAFOKYNQSA-N
MW553.67 g/mol
LogP-1.54
Rot. Bonds5

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

N-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166933881) has the molecular formula C27H39N9O4 and a molecular weight of 553.67 g/mol. Its IUPAC name is N-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID166933881
Molecular FormulaC27H39N9O4
Molecular Weight553.67 g/mol
Exact Mass553.31
IUPAC NameN-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)C5CCCN5)C5N=C(N)N[C@@]54[C@]3(C)O)cccc21
InChIInChI=1S/C27H39N9O4/c1-25(2)9-11-40-19-14(6-4-7-15(19)25)21(37)33-18-13-36-24(29)32-17(12-31-22(38)16-8-5-10-30-16)20-27(36,26(18,3)39)35-23(28)34-20/h4,6-7,16-18,20,30,39H,5,8-13H2,1-3H3,(H2,29,32)(H,31,38)(H,33,37)(H3,28,34,35)/t16?,17-,18?,20?,26+,27-/m0/s1
InChIKeyGMVUSTQSFJSONL-MAFOKYNQSA-N
XLogP-1.54
TPSA191.72 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 5-1.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)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 166933924
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,2-difluoropropanoylamino)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 162694126
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
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,9S,10aS)-2,6-diamino-4-[[(2-cyanobenzoyl)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 166934352
N-[[(4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-methylpyrimidine-2-carboxamide
CID 162694078
N-[[(3aS,9S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methoxypyridine-2-carboxamide
CID 166934294
N-[(10aS)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-1-yl)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 146530732
N-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-1-yl)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 146530882
N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 162694108
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-propylimidazolidin-1-yl)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 153469486
N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxo-3-propylimidazolidin-1-yl)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 146530608

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 166933881) is N-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide is CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)C5CCCN5)C5N=C(N)N[C@@]54[C@]3(C)O)cccc21.
What is the InChIKey of N-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GMVUSTQSFJSONL-MAFOKYNQSA-N. The full InChI is InChI=1S/C27H39N9O4/c1-25(2)9-11-40-19-14(6-4-7-15(19)25)21(37)33-18-13-36-24(29)32-17(12-31-22(38)16-8-5-10-30-16)20-27(36,26(18,3)39)35-23(28)34-20/h4,6-7,16-18,20,30,39H,5,8-13H2,1-3H3,(H2,29,32)(H,31,38)(H,33,37)(H3,28,34,35)/t16?,17-,18?,20?,26+,27-/m0/s1.
What are the key properties of N-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide?
N-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 553.67 g/mol, XLogP of -1.54, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166933881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).