N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C31H38Cl2N8O3 — CID 160661175

About N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 160661175) has the molecular formula C31H38Cl2N8O3 and a molecular weight of 641.60 g/mol. Its IUPAC name is N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 160661175
• Molecular Formula: C31H38Cl2N8O3
• Molecular Weight: 641.60 g/mol
• Exact Mass: 640.24
• IUPAC Name: N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(N(C)C(=O)N(C)c2c(Cl)c(CC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C31H38Cl2N8O3/c1-7-20-16-24(44-6)29(33)30(28(20)32)39(5)31(43)38(4)26-18-25(34-19-35-26)36-22-11-10-21(17-23(22)37-27(42)8-2)41-14-12-40(9-3)13-15-41/h8,10-11,16-19H,2,7,9,12-15H2,1,3-6H3,(H,37,42)(H,34,35,36)
• InChIKey: RLRQERLCYRHMQE-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.60
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
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-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 160661175) is N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(N(C)C(=O)N(C)c2c(Cl)c(CC)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is RLRQERLCYRHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N8O3/c1-7-20-16-24(44-6)29(33)30(28(20)32)39(5)31(43)38(4)26-18-25(34-19-35-26)36-22-11-10-21(17-23(22)37-27(42)8-2)41-14-12-40(9-3)13-15-41/h8,10-11,16-19H,2,7,9,12-15H2,1,3-6H3,(H,37,42)(H,34,35,36).

What are the key properties of N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 641.60 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 160661175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).