N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide

C29H38N8O4 — CID 144831943

About N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide

N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide (PubChem CID 144831943) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide
• PubChem CID: 144831943
• Molecular Formula: C29H38N8O4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.30
• IUPAC Name: N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1=C(Nc2cc(N(C)C(=O)Nc3cc(OC)cc(OC)c3)ncn2)C=CC(N2CCN(CC)CC2)C1
• InChI: InChI=1S/C29H38N8O4/c1-6-28(38)34-25-16-21(37-12-10-36(7-2)11-13-37)8-9-24(25)33-26-18-27(31-19-30-26)35(3)29(39)32-20-14-22(40-4)17-23(15-20)41-5/h6,8-9,14-15,17-19,21H,1,7,10-13,16H2,2-5H3,(H,32,39)(H,34,38)(H,30,31,33)
• InChIKey: IIZBROAQKUEXIY-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	3.05
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-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide (CID 144831943) is N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide is C=CC(=O)NC1=C(Nc2cc(N(C)C(=O)Nc3cc(OC)cc(OC)c3)ncn2)C=CC(N2CCN(CC)CC2)C1.

What is the InChIKey of N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide?

The InChIKey is IIZBROAQKUEXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-6-28(38)34-25-16-21(37-12-10-36(7-2)11-13-37)8-9-24(25)33-26-18-27(31-19-30-26)35(3)29(39)32-20-14-22(40-4)17-23(15-20)41-5/h6,8-9,14-15,17-19,21H,1,7,10-13,16H2,2-5H3,(H,32,39)(H,34,38)(H,30,31,33).

What are the key properties of N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide?

N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide has a molecular weight of 562.68 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[(3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]prop-2-enamide is sourced from PubChem (CID 144831943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).