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

C29H33N9O5 — CID 166934352

IUPACN-[(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
SMILESCC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CNC(=O)c5ccccc5C#N)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21
InChIInChI=1S/C29H33N9O5/c1-27(2)10-11-43-21-17(8-5-9-18(21)27)24(40)35-20-14-38-26(32)34-19(22-28(38,29(20,41)42)37-25(31)36-22)13-33-23(39)16-7-4-3-6-15(16)12-30/h3-9,19-20,22,41-42H,10-11,13-14H2,1-2H3,(H2,32,34)(H,33,39)(H,35,40)(H3,31,36,37)/t19-,20-,22-,28-/m0/s1
InChIKeySBSWJZZIEIGFGZ-RKXKWBSNSA-N
MW587.64 g/mol
LogP-1.18
Rot. Bonds5

About 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

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 (PubChem CID 166934352) has the molecular formula C29H33N9O5 and a molecular weight of 587.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID166934352
Molecular FormulaC29H33N9O5
Molecular Weight587.64 g/mol
Exact Mass587.26
IUPAC NameN-[(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
SMILESCC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CNC(=O)c5ccccc5C#N)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21
InChIInChI=1S/C29H33N9O5/c1-27(2)10-11-43-21-17(8-5-9-18(21)27)24(40)35-20-14-38-26(32)34-19(22-28(38,29(20,41)42)37-25(31)36-22)13-33-23(39)16-7-4-3-6-15(16)12-30/h3-9,19-20,22,41-42H,10-11,13-14H2,1-2H3,(H2,32,34)(H,33,39)(H,35,40)(H3,31,36,37)/t19-,20-,22-,28-/m0/s1
InChIKeySBSWJZZIEIGFGZ-RKXKWBSNSA-N
XLogP-1.18
TPSA223.71 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 5-1.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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-[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-[(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-[(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-[[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-[(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-[[(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-[[(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,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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CNC(=O)c5ccccc5C#N)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21.
What is the InChIKey of 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?
The InChIKey is SBSWJZZIEIGFGZ-RKXKWBSNSA-N. The full InChI is InChI=1S/C29H33N9O5/c1-27(2)10-11-43-21-17(8-5-9-18(21)27)24(40)35-20-14-38-26(32)34-19(22-28(38,29(20,41)42)37-25(31)36-22)13-33-23(39)16-7-4-3-6-15(16)12-30/h3-9,19-20,22,41-42H,10-11,13-14H2,1-2H3,(H2,32,34)(H,33,39)(H,35,40)(H3,31,36,37)/t19-,20-,22-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 587.64 g/mol, XLogP of -1.18, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166934352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).