N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide

C27H30Cl2N8O3 — CID 163582320

About N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide

N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide (PubChem CID 163582320) has the molecular formula C27H30Cl2N8O3 and a molecular weight of 585.50 g/mol. Its IUPAC name is N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide
• PubChem CID: 163582320
• Molecular Formula: C27H30Cl2N8O3
• Molecular Weight: 585.50 g/mol
• Exact Mass: 584.18
• IUPAC Name: N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCNCC2)ccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(C)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C27H30Cl2N8O3/c1-5-23(38)34-19-13-17(37-10-8-30-9-11-37)6-7-18(19)33-21-14-22(32-15-31-21)36(3)27(39)35-26-24(28)16(2)12-20(40-4)25(26)29/h5-7,12-15,30H,1,8-11H2,2-4H3,(H,34,38)(H,35,39)(H,31,32,33)
• InChIKey: GIOREQMHICYBJY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 123.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
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 N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide (CID 163582320) is N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCNCC2)ccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(C)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide?

The InChIKey is GIOREQMHICYBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N8O3/c1-5-23(38)34-19-13-17(37-10-8-30-9-11-37)6-7-18(19)33-21-14-22(32-15-31-21)36(3)27(39)35-26-24(28)16(2)12-20(40-4)25(26)29/h5-7,12-15,30H,1,8-11H2,2-4H3,(H,34,38)(H,35,39)(H,31,32,33).

What are the key properties of N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide?

N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide has a molecular weight of 585.50 g/mol, XLogP of 5.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide is sourced from PubChem (CID 163582320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).