1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one

C27H31ClFN5O — CID 129306243

IUPAC1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIInChI=1S/C27H31ClFN5O/c1-2-24(35)34-13-9-18(10-14-34)15-27(29)11-7-19(8-12-27)32-26-31-17-22(28)25(33-26)21-16-30-23-6-4-3-5-20(21)23/h2-6,16-19,30H,1,7-15H2,(H,31,32,33)
InChIKeyRAXXSVXLRLCNQL-UHFFFAOYSA-N
MW496.03 g/mol
LogP6.16
Rot. Bonds6

About 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 129306243) has the molecular formula C27H31ClFN5O and a molecular weight of 496.03 g/mol. Its IUPAC name is 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID129306243
Molecular FormulaC27H31ClFN5O
Molecular Weight496.03 g/mol
Exact Mass495.22
IUPAC Name1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIInChI=1S/C27H31ClFN5O/c1-2-24(35)34-13-9-18(10-14-34)15-27(29)11-7-19(8-12-27)32-26-31-17-22(28)25(33-26)21-16-30-23-6-4-3-5-20(21)23/h2-6,16-19,30H,1,7-15H2,(H,31,32,33)
InChIKeyRAXXSVXLRLCNQL-UHFFFAOYSA-N
XLogP6.16
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 129306243) is 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1.
What is the InChIKey of 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RAXXSVXLRLCNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O/c1-2-24(35)34-13-9-18(10-14-34)15-27(29)11-7-19(8-12-27)32-26-31-17-22(28)25(33-26)21-16-30-23-6-4-3-5-20(21)23/h2-6,16-19,30H,1,7-15H2,(H,31,32,33).
What are the key properties of 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 496.03 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129306243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).