N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C30H33N9O2 — CID 156562115

About N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 156562115) has the molecular formula C30H33N9O2 and a molecular weight of 551.66 g/mol. Its IUPAC name is N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 156562115
• Molecular Formula: C30H33N9O2
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.28
• IUPAC Name: N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(C#N)c(Nc2ccc(C#N)cc2OC(C)C)n1
• InChI: InChI=1S/C30H33N9O2/c1-5-28(40)34-26-16-23(39-13-11-38(6-2)12-14-39)8-10-24(26)36-30-33-19-22(18-32)29(37-30)35-25-9-7-21(17-31)15-27(25)41-20(3)4/h5,7-10,15-16,19-20H,1,6,11-14H2,2-4H3,(H,34,40)(H2,33,35,36,37)
• InChIKey: NCXABAMCMIMAMJ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 142.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 156562115) is N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(C#N)c(Nc2ccc(C#N)cc2OC(C)C)n1.

What is the InChIKey of N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is NCXABAMCMIMAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-5-28(40)34-26-16-23(39-13-11-38(6-2)12-14-39)8-10-24(26)36-30-33-19-22(18-32)29(37-30)35-25-9-7-21(17-31)15-27(25)41-20(3)4/h5,7-10,15-16,19-20H,1,6,11-14H2,2-4H3,(H,34,40)(H2,33,35,36,37).

What are the key properties of N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 551.66 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 156562115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).