2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

C26H28ClN7O5 — CID 67056833

IUPAC2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2ncc3c(n2)CN(C(=O)O)C3)C1
InChIInChI=1S/C26H28ClN7O5/c1-33(2)25(37)13-3-5-18(31-23(35)20-9-14-7-16(27)4-6-17(14)29-20)19(8-13)32-24(36)22-28-10-15-11-34(26(38)39)12-21(15)30-22/h4,6-7,9-10,13,18-19,29H,3,5,8,11-12H2,1-2H3,(H,31,35)(H,32,36)(H,38,39)/t13-,18-,19+/m0/s1
InChIKeyNTJJSXSDSXBPGT-FASAQXTFSA-N
MW554.01 g/mol
LogP2.39
Rot. Bonds5

About 2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (PubChem CID 67056833) has the molecular formula C26H28ClN7O5 and a molecular weight of 554.01 g/mol. Its IUPAC name is 2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
PubChem CID67056833
Molecular FormulaC26H28ClN7O5
Molecular Weight554.01 g/mol
Exact Mass553.18
IUPAC Name2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2ncc3c(n2)CN(C(=O)O)C3)C1
InChIInChI=1S/C26H28ClN7O5/c1-33(2)25(37)13-3-5-18(31-23(35)20-9-14-7-16(27)4-6-17(14)29-20)19(8-13)32-24(36)22-28-10-15-11-34(26(38)39)12-21(15)30-22/h4,6-7,9-10,13,18-19,29H,3,5,8,11-12H2,1-2H3,(H,31,35)(H,32,36)(H,38,39)/t13-,18-,19+/m0/s1
InChIKeyNTJJSXSDSXBPGT-FASAQXTFSA-N
XLogP2.39
TPSA160.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.01
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride
CID 67056619
N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride
CID 67056735
N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-(1-hydroxy-2-methylpropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822123
N-[(1R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4-(dimethylcarbamoyl)cyclopentyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 70376085
6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid
CID 89080762
[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid
CID 67056497
(1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 68909325
N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[2-methoxyethyl(methyl)carbamoyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 77218810
N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(cyclopropylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822108
N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(cyclopropylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 77218681
methyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 68909321
N-[(1S,2R,5R)-5-carbamoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 68907650

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (CID 67056833) is 2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2ncc3c(n2)CN(C(=O)O)C3)C1.
What is the InChIKey of 2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The InChIKey is NTJJSXSDSXBPGT-FASAQXTFSA-N. The full InChI is InChI=1S/C26H28ClN7O5/c1-33(2)25(37)13-3-5-18(31-23(35)20-9-14-7-16(27)4-6-17(14)29-20)19(8-13)32-24(36)22-28-10-15-11-34(26(38)39)12-21(15)30-22/h4,6-7,9-10,13,18-19,29H,3,5,8,11-12H2,1-2H3,(H,31,35)(H,32,36)(H,38,39)/t13-,18-,19+/m0/s1.
What are the key properties of 2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid has a molecular weight of 554.01 g/mol, XLogP of 2.39, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67056833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).