N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide

C30H35ClN6O2 — CID 135255563

About N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide

N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide (PubChem CID 135255563) has the molecular formula C30H35ClN6O2 and a molecular weight of 547.10 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide
• PubChem CID: 135255563
• Molecular Formula: C30H35ClN6O2
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide
• SMILES: C=CC(=O)N1CCC(CN(C(=O)C=C)C2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
• InChI: InChI=1S/C30H35ClN6O2/c1-3-27(38)36-15-13-20(14-16-36)19-37(28(39)4-2)22-11-9-21(10-12-22)34-30-33-18-25(31)29(35-30)24-17-32-26-8-6-5-7-23(24)26/h3-8,17-18,20-22,32H,1-2,9-16,19H2,(H,33,34,35)
• InChIKey: PIYGXERIJOJEJJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide?

The IUPAC name of N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide (CID 135255563) is N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide.

What is the SMILES notation for N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide?

The canonical SMILES for N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide is C=CC(=O)N1CCC(CN(C(=O)C=C)C2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1.

What is the InChIKey of N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide?

The InChIKey is PIYGXERIJOJEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O2/c1-3-27(38)36-15-13-20(14-16-36)19-37(28(39)4-2)22-11-9-21(10-12-22)34-30-33-18-25(31)29(35-30)24-17-32-26-8-6-5-7-23(24)26/h3-8,17-18,20-22,32H,1-2,9-16,19H2,(H,33,34,35).

What are the key properties of N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide?

N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide has a molecular weight of 547.10 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 135255563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).