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

C27H34N10O5 — CID 162694078

IUPACN-[[(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
SMILESCc1ccnc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)C34NC(N)=NC24)n1
InChIInChI=1S/C27H34N10O5/c1-13-7-9-30-20(32-13)22(39)31-11-16-19-26(36-23(28)35-19)27(40,41)17(12-37(26)24(29)33-16)34-21(38)14-5-4-6-15-18(14)42-10-8-25(15,2)3/h4-7,9,16-17,19,40-41H,8,10-12H2,1-3H3,(H2,29,33)(H,31,39)(H,34,38)(H3,28,35,36)/t16-,17?,19?,26?/m0/s1
InChIKeyPCBZTZHASVENGT-SXWHCCASSA-N
MW578.63 g/mol
LogP-1.95
Rot. Bonds5

About 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

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 (PubChem CID 162694078) has the molecular formula C27H34N10O5 and a molecular weight of 578.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID162694078
Molecular FormulaC27H34N10O5
Molecular Weight578.63 g/mol
Exact Mass578.27
IUPAC NameN-[[(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
SMILESCc1ccnc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)C34NC(N)=NC24)n1
InChIInChI=1S/C27H34N10O5/c1-13-7-9-30-20(32-13)22(39)31-11-16-19-26(36-23(28)35-19)27(40,41)17(12-37(26)24(29)33-16)34-21(38)14-5-4-6-15-18(14)42-10-8-25(15,2)3/h4-7,9,16-17,19,40-41H,8,10-12H2,1-3H3,(H2,29,33)(H,31,39)(H,34,38)(H3,28,35,36)/t16-,17?,19?,26?/m0/s1
InChIKeyPCBZTZHASVENGT-SXWHCCASSA-N
XLogP-1.95
TPSA225.70 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 5-1.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-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]pyridazine-3-carboxamide
CID 166934326
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-[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-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,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-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-(trifluoromethyl)pyridine-2-carboxamide
CID 166934204
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,10aR)-2,6-diamino-4-(aminomethyl)-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 166934243
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-[(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-[[(3aS,4S,10aS)-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-propoxypyridazine-3-carboxamide
CID 163765702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccnc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)C34NC(N)=NC24)n1.
What is the InChIKey of 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?
The InChIKey is PCBZTZHASVENGT-SXWHCCASSA-N. The full InChI is InChI=1S/C27H34N10O5/c1-13-7-9-30-20(32-13)22(39)31-11-16-19-26(36-23(28)35-19)27(40,41)17(12-37(26)24(29)33-16)34-21(38)14-5-4-6-15-18(14)42-10-8-25(15,2)3/h4-7,9,16-17,19,40-41H,8,10-12H2,1-3H3,(H2,29,33)(H,31,39)(H,34,38)(H3,28,35,36)/t16-,17?,19?,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 578.63 g/mol, XLogP of -1.95, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162694078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).