1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol

C26H23FN4O — CID 175200552

IUPAC1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol
SMILESOC1(C#Cc2ccc3ccn(-c4ccnc(Nc5ccc(F)cc5)n4)c3c2)CCCCC1
InChIInChI=1S/C26H23FN4O/c27-21-6-8-22(9-7-21)29-25-28-16-11-24(30-25)31-17-12-20-5-4-19(18-23(20)31)10-15-26(32)13-2-1-3-14-26/h4-9,11-12,16-18,32H,1-3,13-14H2,(H,28,29,30)
InChIKeyYORCDRQVHAPZME-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.35
Rot. Bonds3

About 1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol

1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol (PubChem CID 175200552) has the molecular formula C26H23FN4O and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol
PubChem CID175200552
Molecular FormulaC26H23FN4O
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol
SMILESOC1(C#Cc2ccc3ccn(-c4ccnc(Nc5ccc(F)cc5)n4)c3c2)CCCCC1
InChIInChI=1S/C26H23FN4O/c27-21-6-8-22(9-7-21)29-25-28-16-11-24(30-25)31-17-12-20-5-4-19(18-23(20)31)10-15-26(32)13-2-1-3-14-26/h4-9,11-12,16-18,32H,1-3,13-14H2,(H,28,29,30)
InChIKeyYORCDRQVHAPZME-UHFFFAOYSA-N
XLogP5.35
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol (CID 175200552) is 1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol is OC1(C#Cc2ccc3ccn(-c4ccnc(Nc5ccc(F)cc5)n4)c3c2)CCCCC1.
What is the InChIKey of 1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol?
The InChIKey is YORCDRQVHAPZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O/c27-21-6-8-22(9-7-21)29-25-28-16-11-24(30-25)31-17-12-20-5-4-19(18-23(20)31)10-15-26(32)13-2-1-3-14-26/h4-9,11-12,16-18,32H,1-3,13-14H2,(H,28,29,30).
What are the key properties of 1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol?
1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol has a molecular weight of 426.50 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 175200552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).