N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C30H36N8O3 — CID 121426094

About N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 121426094) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 121426094
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(N(C(=O)NCC2CC2)c2cc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncn2)c1
• InChI: InChI=1S/C30H36N8O3/c1-4-29(39)34-22-6-5-7-24(16-22)38(30(40)31-19-21-8-9-21)28-18-27(32-20-33-28)35-25-11-10-23(17-26(25)41-3)37-14-12-36(2)13-15-37/h4-7,10-11,16-18,20-21H,1,8-9,12-15,19H2,2-3H3,(H,31,40)(H,34,39)(H,32,33,35)
• InChIKey: ZGMGXWIGNXDHSZ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
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-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 121426094) is N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N(C(=O)NCC2CC2)c2cc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncn2)c1.

What is the InChIKey of N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ZGMGXWIGNXDHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-4-29(39)34-22-6-5-7-24(16-22)38(30(40)31-19-21-8-9-21)28-18-27(32-20-33-28)35-25-11-10-23(17-26(25)41-3)37-14-12-36(2)13-15-37/h4-7,10-11,16-18,20-21H,1,8-9,12-15,19H2,2-3H3,(H,31,40)(H,34,39)(H,32,33,35).

What are the key properties of N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 556.67 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121426094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).