[6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol

C26H29ClF3N7O — CID 66838860

IUPAC[6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCC1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1cc(-c2cncc(Cl)c2)nc(N2CCCC2C)n1
InChIInChI=1S/C26H29ClF3N7O/c1-16-4-3-5-37(16)25-33-22(19-9-20(27)13-31-12-19)10-23(34-25)36-7-6-35(14-17(36)2)24-21(26(28,29)30)8-18(15-38)11-32-24/h8-13,16-17,38H,3-7,14-15H2,1-2H3
InChIKeyONQFXIZNIDVXFH-UHFFFAOYSA-N
MW548.01 g/mol
LogP4.80
Rot. Bonds5

About [6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol

[6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 66838860) has the molecular formula C26H29ClF3N7O and a molecular weight of 548.01 g/mol. Its IUPAC name is [6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID66838860
Molecular FormulaC26H29ClF3N7O
Molecular Weight548.01 g/mol
Exact Mass547.21
IUPAC Name[6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCC1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1cc(-c2cncc(Cl)c2)nc(N2CCCC2C)n1
InChIInChI=1S/C26H29ClF3N7O/c1-16-4-3-5-37(16)25-33-22(19-9-20(27)13-31-12-19)10-23(34-25)36-7-6-35(14-17(36)2)24-21(26(28,29)30)8-18(15-38)11-32-24/h8-13,16-17,38H,3-7,14-15H2,1-2H3
InChIKeyONQFXIZNIDVXFH-UHFFFAOYSA-N
XLogP4.80
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.01
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol (CID 66838860) is [6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol is CC1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1cc(-c2cncc(Cl)c2)nc(N2CCCC2C)n1.
What is the InChIKey of [6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is ONQFXIZNIDVXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N7O/c1-16-4-3-5-37(16)25-33-22(19-9-20(27)13-31-12-19)10-23(34-25)36-7-6-35(14-17(36)2)24-21(26(28,29)30)8-18(15-38)11-32-24/h8-13,16-17,38H,3-7,14-15H2,1-2H3.
What are the key properties of [6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
[6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 548.01 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 66838860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).