2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol

C25H23ClFN5O — CID 170154042

IUPAC2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol
SMILESC=C(NC(CO)c1cccc(Cl)c1)c1cn(-c2ccnc(Nc3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C25H23ClFN5O/c1-16-13-32(24-10-11-28-25(31-24)30-21-8-6-20(27)7-9-21)14-22(16)17(2)29-23(15-33)18-4-3-5-19(26)12-18/h3-14,23,29,33H,2,15H2,1H3,(H,28,30,31)
InChIKeyGNHDSESBWNPBBK-UHFFFAOYSA-N
MW463.94 g/mol
LogP5.41
Rot. Bonds8

About 2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol

2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol (PubChem CID 170154042) has the molecular formula C25H23ClFN5O and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol
PubChem CID170154042
Molecular FormulaC25H23ClFN5O
Molecular Weight463.94 g/mol
Exact Mass463.16
IUPAC Name2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol
SMILESC=C(NC(CO)c1cccc(Cl)c1)c1cn(-c2ccnc(Nc3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C25H23ClFN5O/c1-16-13-32(24-10-11-28-25(31-24)30-21-8-6-20(27)7-9-21)14-22(16)17(2)29-23(15-33)18-4-3-5-19(26)12-18/h3-14,23,29,33H,2,15H2,1H3,(H,28,30,31)
InChIKeyGNHDSESBWNPBBK-UHFFFAOYSA-N
XLogP5.41
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol?
The IUPAC name of 2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol (CID 170154042) is 2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol.
What is the SMILES notation for 2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol?
The canonical SMILES for 2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol is C=C(NC(CO)c1cccc(Cl)c1)c1cn(-c2ccnc(Nc3ccc(F)cc3)n2)cc1C.
What is the InChIKey of 2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol?
The InChIKey is GNHDSESBWNPBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O/c1-16-13-32(24-10-11-28-25(31-24)30-21-8-6-20(27)7-9-21)14-22(16)17(2)29-23(15-33)18-4-3-5-19(26)12-18/h3-14,23,29,33H,2,15H2,1H3,(H,28,30,31).
What are the key properties of 2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol?
2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol has a molecular weight of 463.94 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol is sourced from PubChem (CID 170154042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).