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

C26H30ClFN6O — CID 129306241

IUPAC1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIInChI=1S/C26H30ClFN6O/c1-2-23(35)34-13-11-33(12-14-34)17-26(28)9-7-18(8-10-26)31-25-30-16-21(27)24(32-25)20-15-29-22-6-4-3-5-19(20)22/h2-6,15-16,18,29H,1,7-14,17H2,(H,30,31,32)
InChIKeyYUWUFZUFQFZXTK-UHFFFAOYSA-N
MW497.02 g/mol
LogP4.67
Rot. Bonds6

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

1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 129306241) has the molecular formula C26H30ClFN6O and a molecular weight of 497.02 g/mol. Its IUPAC name is 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperazin-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]piperazin-1-yl]prop-2-en-1-one
PubChem CID129306241
Molecular FormulaC26H30ClFN6O
Molecular Weight497.02 g/mol
Exact Mass496.22
IUPAC Name1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIInChI=1S/C26H30ClFN6O/c1-2-23(35)34-13-11-33(12-14-34)17-26(28)9-7-18(8-10-26)31-25-30-16-21(27)24(32-25)20-15-29-22-6-4-3-5-19(20)22/h2-6,15-16,18,29H,1,7-14,17H2,(H,30,31,32)
InChIKeyYUWUFZUFQFZXTK-UHFFFAOYSA-N
XLogP4.67
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]piperazin-1-yl]prop-2-en-1-one with MolForge

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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]piperazin-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]piperazin-1-yl]prop-2-en-1-one (CID 129306241) is 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperazin-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]piperazin-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]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(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]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YUWUFZUFQFZXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O/c1-2-23(35)34-13-11-33(12-14-34)17-26(28)9-7-18(8-10-26)31-25-30-16-21(27)24(32-25)20-15-29-22-6-4-3-5-19(20)22/h2-6,15-16,18,29H,1,7-14,17H2,(H,30,31,32).
What are the key properties of 1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 497.02 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129306241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).