3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide

C22H27N7O2 — CID 155307412

IUPAC3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide
SMILESCc1ccnc(NC(=O)c2ccc(C3=C(C(N)=O)N(N)C([C@@H]4CCCN4)N3C)cc2)c1
InChIInChI=1S/C22H27N7O2/c1-13-9-11-26-17(12-13)27-21(31)15-7-5-14(6-8-15)18-19(20(23)30)29(24)22(28(18)2)16-4-3-10-25-16/h5-9,11-12,16,22,25H,3-4,10,24H2,1-2H3,(H2,23,30)(H,26,27,31)/t16-,22?/m0/s1
InChIKeyKIIDOZVQNONBOI-CISYCMJJSA-N
MW421.51 g/mol
LogP1.00
Rot. Bonds5

About 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide

3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide (PubChem CID 155307412) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide
PubChem CID155307412
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide
SMILESCc1ccnc(NC(=O)c2ccc(C3=C(C(N)=O)N(N)C([C@@H]4CCCN4)N3C)cc2)c1
InChIInChI=1S/C22H27N7O2/c1-13-9-11-26-17(12-13)27-21(31)15-7-5-14(6-8-15)18-19(20(23)30)29(24)22(28(18)2)16-4-3-10-25-16/h5-9,11-12,16,22,25H,3-4,10,24H2,1-2H3,(H2,23,30)(H,26,27,31)/t16-,22?/m0/s1
InChIKeyKIIDOZVQNONBOI-CISYCMJJSA-N
XLogP1.00
TPSA129.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide
CID 155307472
4-[1-amino-5-(aminomethyl)-2-[(2S)-pyrrolidin-2-yl]imidazol-4-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 155307415
4-iodo-N-(4-methyl-2-pyridinyl)benzamide
CID 21204751
3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-pyrrolidin-2-ylimidazole-4-carboxamide
CID 175076082
N-(4-methyl-2-pyridinyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide
CID 104971273
3-methyl-N-(4-methyl-2-pyridinyl)piperidine-2-carboxamide
CID 107067167
3-amino-2-[1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307455
2-N-(4-methyl-2-pyridinyl)pyridine-2,5-dicarboxamide
CID 47084943
3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-piperidin-2-ylimidazole-4-carboxamide
CID 175080909
4-methyl-N-[(3R)-piperidin-3-yl]pyridin-2-amine;hydrochloride
CID 71638526
4-(azepan-1-ylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide
CID 2147569
4-benzamido-N-(4-methyl-2-pyridinyl)benzamide
CID 17153203

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide?
The IUPAC name of 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide (CID 155307412) is 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide?
The canonical SMILES for 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide is Cc1ccnc(NC(=O)c2ccc(C3=C(C(N)=O)N(N)C([C@@H]4CCCN4)N3C)cc2)c1.
What is the InChIKey of 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide?
The InChIKey is KIIDOZVQNONBOI-CISYCMJJSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-13-9-11-26-17(12-13)27-21(31)15-7-5-14(6-8-15)18-19(20(23)30)29(24)22(28(18)2)16-4-3-10-25-16/h5-9,11-12,16,22,25H,3-4,10,24H2,1-2H3,(H2,23,30)(H,26,27,31)/t16-,22?/m0/s1.
What are the key properties of 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide?
3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide is sourced from PubChem (CID 155307412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).