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

C32H54N8OS — CID 177323185

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;butane;ethane

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 (PubChem CID 177323185) has the molecular formula C32H54N8OS and a molecular weight of 598.91 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;butane;ethane.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177323185
• Molecular Formula: C32H54N8OS
• Molecular Weight: 598.91 g/mol
• Exact Mass: 598.41
• IUPAC Name: 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
• SMILES: CC.CCCC.CCCC.Cc1ncc2c(CNC(=O)c3cc(SN4CCC(N)=C(NN)C4)c(C)n3C)cccc2n1
• InChI: InChI=1S/C22H28N8OS.2C4H10.C2H6/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;2*1-3-4-2;1-2/h4-6,9,11,28H,7-8,10,12,23-24H2,1-3H3,(H,26,31);2*3-4H2,1-2H3;1-2H3
• InChIKey: SMHLXNZZEQGWNP-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 127.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.91
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}

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;butane;ethane?

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;butane;ethane (CID 177323185) 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;butane;ethane.

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;butane;ethane?

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;butane;ethane is CC.CCCC.CCCC.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;butane;ethane?

The InChIKey is SMHLXNZZEQGWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8OS.2C4H10.C2H6/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;2*1-3-4-2;1-2/h4-6,9,11,28H,7-8,10,12,23-24H2,1-3H3,(H,26,31);2*3-4H2,1-2H3;1-2H3.

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;butane;ethane?

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 has a molecular weight of 598.91 g/mol, XLogP of 6.50, 8 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;butane;ethane is sourced from PubChem (CID 177323185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).