N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C30H36Cl2N8O4 — CID 118029140

About N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 118029140) has the molecular formula C30H36Cl2N8O4 and a molecular weight of 643.58 g/mol. Its IUPAC name is N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 118029140
• Molecular Formula: C30H36Cl2N8O4
• Molecular Weight: 643.58 g/mol
• Exact Mass: 642.22
• IUPAC Name: N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1cc(N(CCCN2CCN(C)CC2)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C30H36Cl2N8O4/c1-5-26(41)36-21-10-7-6-9-20(21)35-24-18-25(34-19-33-24)40(12-8-11-39-15-13-38(2)14-16-39)30(42)37-29-27(31)22(43-3)17-23(44-4)28(29)32/h5-7,9-10,17-19H,1,8,11-16H2,2-4H3,(H,36,41)(H,37,42)(H,33,34,35)
• InChIKey: QBUHMHIIROCODG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 118029140) is N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1cc(N(CCCN2CCN(C)CC2)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is QBUHMHIIROCODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N8O4/c1-5-26(41)36-21-10-7-6-9-20(21)35-24-18-25(34-19-33-24)40(12-8-11-39-15-13-38(2)14-16-39)30(42)37-29-27(31)22(43-3)17-23(44-4)28(29)32/h5-7,9-10,17-19H,1,8,11-16H2,2-4H3,(H,36,41)(H,37,42)(H,33,34,35).

What are the key properties of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 643.58 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118029140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).