(E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile

C30H39ClN6OS — CID 25025488

About (E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile

(E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile (PubChem CID 25025488) has the molecular formula C30H39ClN6OS and a molecular weight of 567.20 g/mol. Its IUPAC name is (E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile
• PubChem CID: 25025488
• Molecular Formula: C30H39ClN6OS
• Molecular Weight: 567.20 g/mol
• Exact Mass: 566.26
• IUPAC Name: (E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile
• SMILES: Cc1cc(Cl)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccsc3)/C(=C/C#N)NC3CC3)CC2)CC1
• InChI: InChI=1S/C30H39ClN6OS/c1-21-18-26(31)33-22(2)28(21)29(38)35-15-10-30(3,11-16-35)36-13-7-25(8-14-36)37(19-23-9-17-39-20-23)27(6-12-32)34-24-4-5-24/h6,9,17-18,20,24-25,34H,4-5,7-8,10-11,13-16,19H2,1-3H3/b27-6+
• InChIKey: WCGGBILRRNBCLH-ASFRMHBNSA-N
• XLogP: 5.49
• TPSA: 75.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.20
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile?

The IUPAC name of (E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile (CID 25025488) is (E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile?

The canonical SMILES for (E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile is Cc1cc(Cl)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccsc3)/C(=C/C#N)NC3CC3)CC2)CC1.

What is the InChIKey of (E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile?

The InChIKey is WCGGBILRRNBCLH-ASFRMHBNSA-N. The full InChI is InChI=1S/C30H39ClN6OS/c1-21-18-26(31)33-22(2)28(21)29(38)35-15-10-30(3,11-16-35)36-13-7-25(8-14-36)37(19-23-9-17-39-20-23)27(6-12-32)34-24-4-5-24/h6,9,17-18,20,24-25,34H,4-5,7-8,10-11,13-16,19H2,1-3H3/b27-6+.

What are the key properties of (E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile?

(E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile has a molecular weight of 567.20 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-3-(cyclopropylamino)prop-2-enenitrile is sourced from PubChem (CID 25025488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).