6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

C24H26ClN7OS — CID 57499657

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCc1nc(Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)cs1.Cl
InChIInChI=1S/C24H25N7OS.ClH/c1-16-28-19(14-33-16)13-30-15-27-21-20(10-25)23(29-9-5-8-18(26)12-29)31(22(21)24(30)32)11-17-6-3-2-4-7-17;/h2-4,6-7,14-15,18H,5,8-9,11-13,26H2,1H3;1H/t18-;/m0./s1
InChIKeyGXEQCCFAOZYEOB-FERBBOLQSA-N
MW496.04 g/mol
LogP3.28
Rot. Bonds5

About 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (PubChem CID 57499657) has the molecular formula C24H26ClN7OS and a molecular weight of 496.04 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
PubChem CID57499657
Molecular FormulaC24H26ClN7OS
Molecular Weight496.04 g/mol
Exact Mass495.16
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCc1nc(Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)cs1.Cl
InChIInChI=1S/C24H25N7OS.ClH/c1-16-28-19(14-33-16)13-30-15-27-21-20(10-25)23(29-9-5-8-18(26)12-29)31(22(21)24(30)32)11-17-6-3-2-4-7-17;/h2-4,6-7,14-15,18H,5,8-9,11-13,26H2,1H3;1H/t18-;/m0./s1
InChIKeyGXEQCCFAOZYEOB-FERBBOLQSA-N
XLogP3.28
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride 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

4-(5-{[1-(2-Ethylsulfanyl-pyridine-3-carbonyl)-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 11080796
4-[[5-[[[1-(2-Ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56666634
US10065972, Example 273
CID 124153212
US10065972, Example 298
CID 124153415
6-[[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]amino]-N-benzyl-N-methylpyridine-3-carboxamide
CID 49778270
6-[[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]amino]-N-butyl-N-methylpyridine-3-carboxamide
CID 49778825
6-[[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-benzyl-N-methylpyridine-3-carboxamide
CID 49791490
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 57392692
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide
CID 57396031
Preparation of Methyl 3-((4-methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxamido)methyl)benzoate
CID 142463581
US10065972, Example 194
CID 124152947
(S)-4-((5-((1-(2-(ethylthio)nicotinoyl)-2-oxopyrrolidin-3-ylamino)methyl)-1H-imidazol-1-yl)methyl)benzonitrile
CID 9890458

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (CID 57499657) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is Cc1nc(Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)cs1.Cl.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The InChIKey is GXEQCCFAOZYEOB-FERBBOLQSA-N. The full InChI is InChI=1S/C24H25N7OS.ClH/c1-16-28-19(14-33-16)13-30-15-27-21-20(10-25)23(29-9-5-8-18(26)12-29)31(22(21)24(30)32)11-17-6-3-2-4-7-17;/h2-4,6-7,14-15,18H,5,8-9,11-13,26H2,1H3;1H/t18-;/m0./s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride has a molecular weight of 496.04 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is sourced from PubChem (CID 57499657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).