N-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide

C24H26Cl2N8O4 — CID 122604149

About N-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide

N-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide (PubChem CID 122604149) has the molecular formula C24H26Cl2N8O4 and a molecular weight of 561.43 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide
• PubChem CID: 122604149
• Molecular Formula: C24H26Cl2N8O4
• Molecular Weight: 561.43 g/mol
• Exact Mass: 560.15
• IUPAC Name: N-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cn(CC2CC2)nc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C24H26Cl2N8O4/c1-5-19(35)29-14-11-34(10-13-6-7-13)32-23(14)30-17-9-18(28-12-27-17)33(2)24(36)31-22-20(25)15(37-3)8-16(38-4)21(22)26/h5,8-9,11-13H,1,6-7,10H2,2-4H3,(H,29,35)(H,31,36)(H,27,28,30,32)
• InChIKey: JHAYWACFJQWONN-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 135.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.43
LogP ≤ 5	4.94
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-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide (CID 122604149) is N-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for N-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cn(CC2CC2)nc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

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

The InChIKey is JHAYWACFJQWONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N8O4/c1-5-19(35)29-14-11-34(10-13-6-7-13)32-23(14)30-17-9-18(28-12-27-17)33(2)24(36)31-22-20(25)15(37-3)8-16(38-4)21(22)26/h5,8-9,11-13H,1,6-7,10H2,2-4H3,(H,29,35)(H,31,36)(H,27,28,30,32).

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

N-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide has a molecular weight of 561.43 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 122604149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).