N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide

C27H21N7OS — CID 145220324

About N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide

N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide (PubChem CID 145220324) has the molecular formula C27H21N7OS and a molecular weight of 491.58 g/mol. Its IUPAC name is N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide
• PubChem CID: 145220324
• Molecular Formula: C27H21N7OS
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.15
• IUPAC Name: N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide
• SMILES: [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(NC(=O)c4ccncc4)c3)nc3ccsc23)cc1
• InChI: InChI=1S/C27H21N7OS/c28-15-20(16-29)17-4-6-21(7-5-17)31-26-24-23(10-13-36-24)33-25(34-26)19-2-1-3-22(14-19)32-27(35)18-8-11-30-12-9-18/h1-16,28H,29H2,(H,32,35)(H,31,33,34)/b20-16+,28-15+
• InChIKey: KGWCNEKMWYTQHD-PZFDHKEWSA-N
• XLogP: 5.70
• TPSA: 129.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide?

The IUPAC name of N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide (CID 145220324) is N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide is [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(NC(=O)c4ccncc4)c3)nc3ccsc23)cc1.

What is the InChIKey of N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide?

The InChIKey is KGWCNEKMWYTQHD-PZFDHKEWSA-N. The full InChI is InChI=1S/C27H21N7OS/c28-15-20(16-29)17-4-6-21(7-5-17)31-26-24-23(10-13-36-24)33-25(34-26)19-2-1-3-22(14-19)32-27(35)18-8-11-30-12-9-18/h1-16,28H,29H2,(H,32,35)(H,31,33,34)/b20-16+,28-15+.

What are the key properties of N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide?

N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 491.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 145220324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).