2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C35H35ClN6O3 — CID 163505386

About 2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 163505386) has the molecular formula C35H35ClN6O3 and a molecular weight of 623.16 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 163505386
• Molecular Formula: C35H35ClN6O3
• Molecular Weight: 623.16 g/mol
• Exact Mass: 622.25
• IUPAC Name: 2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3C=CC(c4cccc(C(=O)C=C(C)C)c4)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C35H35ClN6O3/c1-22(2)18-31(43)25-9-7-8-24(19-25)23-14-16-42(17-15-23)26-12-13-30(32(20-26)45-4)40-35-38-21-28(36)33(41-35)39-29-11-6-5-10-27(29)34(44)37-3/h5-14,16,18-21,23H,15,17H2,1-4H3,(H,37,44)(H2,38,39,40,41)
• InChIKey: CYDPKCGEODMNSJ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.16
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 163505386) is 2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3C=CC(c4cccc(C(=O)C=C(C)C)c4)CC3)cc2OC)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is CYDPKCGEODMNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN6O3/c1-22(2)18-31(43)25-9-7-8-24(19-25)23-14-16-42(17-15-23)26-12-13-30(32(20-26)45-4)40-35-38-21-28(36)33(41-35)39-29-11-6-5-10-27(29)34(44)37-3/h5-14,16,18-21,23H,15,17H2,1-4H3,(H,37,44)(H2,38,39,40,41).

What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 623.16 g/mol, XLogP of 7.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 163505386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).