N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide

C26H34Cl2N6O3 — CID 144709230

About N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide

N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 144709230) has the molecular formula C26H34Cl2N6O3 and a molecular weight of 549.50 g/mol. Its IUPAC name is N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 144709230
• Molecular Formula: C26H34Cl2N6O3
• Molecular Weight: 549.50 g/mol
• Exact Mass: 548.21
• IUPAC Name: N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCCCC1Nc1ncc(CNc2c(Cl)c(OC)cc(OC)c2Cl)c(NCC2CC2)n1
• InChI: InChI=1S/C26H34Cl2N6O3/c1-4-21(35)32-17-7-5-6-8-18(17)33-26-31-14-16(25(34-26)30-12-15-9-10-15)13-29-24-22(27)19(36-2)11-20(37-3)23(24)28/h4,11,14-15,17-18,29H,1,5-10,12-13H2,2-3H3,(H,32,35)(H2,30,31,33,34)
• InChIKey: BAMNQKZTMIQJDH-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 109.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	5.26
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-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide (CID 144709230) is N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCCC1Nc1ncc(CNc2c(Cl)c(OC)cc(OC)c2Cl)c(NCC2CC2)n1.

What is the InChIKey of N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is BAMNQKZTMIQJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N6O3/c1-4-21(35)32-17-7-5-6-8-18(17)33-26-31-14-16(25(34-26)30-12-15-9-10-15)13-29-24-22(27)19(36-2)11-20(37-3)23(24)28/h4,11,14-15,17-18,29H,1,5-10,12-13H2,2-3H3,(H,32,35)(H2,30,31,33,34).

What are the key properties of N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide?

N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 549.50 g/mol, XLogP of 5.26, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 144709230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).