N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide

C31H35Cl2N5O4 — CID 149090349

About N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide (PubChem CID 149090349) has the molecular formula C31H35Cl2N5O4 and a molecular weight of 612.56 g/mol. Its IUPAC name is N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide
• PubChem CID: 149090349
• Molecular Formula: C31H35Cl2N5O4
• Molecular Weight: 612.56 g/mol
• Exact Mass: 611.21
• IUPAC Name: N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(C2CCN(C)CC2)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C31H35Cl2N5O4/c1-6-28(39)36-24-14-20(19-9-11-37(2)12-10-19)7-8-21(24)13-22-15-27(35-18-34-22)38(3)29(40)16-23-30(32)25(41-4)17-26(42-5)31(23)33/h6-8,14-15,17-19H,1,9-13,16H2,2-5H3,(H,36,39)
• InChIKey: QSBFHLOJEDHTPV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	5.53
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 N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide (CID 149090349) is N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(C2CCN(C)CC2)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide?

The InChIKey is QSBFHLOJEDHTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N5O4/c1-6-28(39)36-24-14-20(19-9-11-37(2)12-10-19)7-8-21(24)13-22-15-27(35-18-34-22)38(3)29(40)16-23-30(32)25(41-4)17-26(42-5)31(23)33/h6-8,14-15,17-19H,1,9-13,16H2,2-5H3,(H,36,39).

What are the key properties of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide?

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide has a molecular weight of 612.56 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 149090349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).