(E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C35H37ClN6O2 — CID 139973656

About (E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 139973656) has the molecular formula C35H37ClN6O2 and a molecular weight of 609.17 g/mol. Its IUPAC name is (E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 139973656
• Molecular Formula: C35H37ClN6O2
• Molecular Weight: 609.17 g/mol
• Exact Mass: 608.27
• IUPAC Name: (E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
• SMILES: Cc1ncc2c(n1)N(CCN1CCN(C(=O)/C=C/c3ccccc3)CC1)CCC2Nc1cccc(Oc2cccc(Cl)c2)c1
• InChI: InChI=1S/C35H37ClN6O2/c1-26-37-25-32-33(39-29-10-6-12-31(24-29)44-30-11-5-9-28(36)23-30)15-16-42(35(32)38-26)22-19-40-17-20-41(21-18-40)34(43)14-13-27-7-3-2-4-8-27/h2-14,23-25,33,39H,15-22H2,1H3/b14-13+
• InChIKey: MQUIMVNLPBXPGF-BUHFOSPRSA-N
• XLogP: 6.45
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.17
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 139973656) is (E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is Cc1ncc2c(n1)N(CCN1CCN(C(=O)/C=C/c3ccccc3)CC1)CCC2Nc1cccc(Oc2cccc(Cl)c2)c1.

What is the InChIKey of (E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?

The InChIKey is MQUIMVNLPBXPGF-BUHFOSPRSA-N. The full InChI is InChI=1S/C35H37ClN6O2/c1-26-37-25-32-33(39-29-10-6-12-31(24-29)44-30-11-5-9-28(36)23-30)15-16-42(35(32)38-26)22-19-40-17-20-41(21-18-40)34(43)14-13-27-7-3-2-4-8-27/h2-14,23-25,33,39H,15-22H2,1H3/b14-13+.

What are the key properties of (E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?

(E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 609.17 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 139973656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).