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

C32H38Cl2N8O4 — CID 141498142

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

N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide (PubChem CID 141498142) has the molecular formula C32H38Cl2N8O4 and a molecular weight of 669.61 g/mol. Its IUPAC name is N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
• PubChem CID: 141498142
• Molecular Formula: C32H38Cl2N8O4
• Molecular Weight: 669.61 g/mol
• Exact Mass: 668.24
• IUPAC Name: N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CN2CCN(CC)CC2)ccc1Nc1cc(N(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)C2CC2)ncn1
• InChI: InChI=1S/C32H38Cl2N8O4/c1-5-28(43)38-23-15-20(18-41-13-11-40(6-2)12-14-41)7-10-22(23)37-26-17-27(36-19-35-26)42(21-8-9-21)32(44)39-31-29(33)24(45-3)16-25(46-4)30(31)34/h5,7,10,15-17,19,21H,1,6,8-9,11-14,18H2,2-4H3,(H,38,43)(H,39,44)(H,35,36,37)
• InChIKey: BYLYOXAZHYXKPF-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.61
LogP ≤ 5	6.01
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-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide (CID 141498142) is N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CN2CCN(CC)CC2)ccc1Nc1cc(N(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)C2CC2)ncn1.

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

The InChIKey is BYLYOXAZHYXKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N8O4/c1-5-28(43)38-23-15-20(18-41-13-11-40(6-2)12-14-41)7-10-22(23)37-26-17-27(36-19-35-26)42(21-8-9-21)32(44)39-31-29(33)24(45-3)16-25(46-4)30(31)34/h5,7,10,15-17,19,21H,1,6,8-9,11-14,18H2,2-4H3,(H,38,43)(H,39,44)(H,35,36,37).

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

N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 669.61 g/mol, XLogP of 6.01, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 141498142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).