4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide

C22H28N8OS — CID 177323186

IUPAC4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide
SMILESCc1ncc2c(CNC(=O)c3cc(SN4CCC(N)=C(NN)C4)c(C)n3C)cccc2n1
InChIInChI=1S/C22H28N8OS/c1-13-21(32-30-8-7-17(23)19(12-30)28-24)9-20(29(13)3)22(31)26-10-15-5-4-6-18-16(15)11-25-14(2)27-18/h4-6,9,11,28H,7-8,10,12,23-24H2,1-3H3,(H,26,31)
InChIKeyGNQYMLYYMCJFFY-UHFFFAOYSA-N
MW452.59 g/mol
LogP1.86
Rot. Bonds6

About 4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide

4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide (PubChem CID 177323186) has the molecular formula C22H28N8OS and a molecular weight of 452.59 g/mol. Its IUPAC name is 4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide
PubChem CID177323186
Molecular FormulaC22H28N8OS
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC Name4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide
SMILESCc1ncc2c(CNC(=O)c3cc(SN4CCC(N)=C(NN)C4)c(C)n3C)cccc2n1
InChIInChI=1S/C22H28N8OS/c1-13-21(32-30-8-7-17(23)19(12-30)28-24)9-20(29(13)3)22(31)26-10-15-5-4-6-18-16(15)11-25-14(2)27-18/h4-6,9,11,28H,7-8,10,12,23-24H2,1-3H3,(H,26,31)
InChIKeyGNQYMLYYMCJFFY-UHFFFAOYSA-N
XLogP1.86
TPSA127.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide with MolForge

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Related Compounds

4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide;butane;ethane
CID 177323185
4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323520
5-(fluoromethyl)-1-methyl-N-[(2-methylquinazolin-5-yl)methyl]-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 177323324
1,5-dimethyl-4-[(7-methyl-1H-indazol-5-yl)sulfanyl]-N-(quinazolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323145
4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane
CID 177323533
4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide
CID 177323637
N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide
CID 177323589
1,5-dimethyl-4-[[(7R)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]sulfonyl]-N-(quinazolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323568
1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323281
4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323320
4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323247
N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 177323335

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide (CID 177323186) is 4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide is Cc1ncc2c(CNC(=O)c3cc(SN4CCC(N)=C(NN)C4)c(C)n3C)cccc2n1.
What is the InChIKey of 4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is GNQYMLYYMCJFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8OS/c1-13-21(32-30-8-7-17(23)19(12-30)28-24)9-20(29(13)3)22(31)26-10-15-5-4-6-18-16(15)11-25-14(2)27-18/h4-6,9,11,28H,7-8,10,12,23-24H2,1-3H3,(H,26,31).
What are the key properties of 4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide?
4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 452.59 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 177323186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).