[6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol

C26H31FN6O — CID 11669834

IUPAC[6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol
SMILESCc1cc(CO)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCCC3C)n2)CC1
InChIInChI=1S/C26H31FN6O/c1-18-14-20(17-34)16-28-25(18)32-12-10-31(11-13-32)24-15-23(21-5-7-22(27)8-6-21)29-26(30-24)33-9-3-4-19(33)2/h5-8,14-16,19,34H,3-4,9-13,17H2,1-2H3
InChIKeyNFDVYQRVKFFUAH-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.79
Rot. Bonds5

About [6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol

[6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol (PubChem CID 11669834) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is [6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol
PubChem CID11669834
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name[6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol
SMILESCc1cc(CO)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCCC3C)n2)CC1
InChIInChI=1S/C26H31FN6O/c1-18-14-20(17-34)16-28-25(18)32-12-10-31(11-13-32)24-15-23(21-5-7-22(27)8-6-21)29-26(30-24)33-9-3-4-19(33)2/h5-8,14-16,19,34H,3-4,9-13,17H2,1-2H3
InChIKeyNFDVYQRVKFFUAH-UHFFFAOYSA-N
XLogP3.79
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol?
The IUPAC name of [6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol (CID 11669834) is [6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol.
What is the SMILES notation for [6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol?
The canonical SMILES for [6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol is Cc1cc(CO)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCCC3C)n2)CC1.
What is the InChIKey of [6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol?
The InChIKey is NFDVYQRVKFFUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-18-14-20(17-34)16-28-25(18)32-12-10-31(11-13-32)24-15-23(21-5-7-22(27)8-6-21)29-26(30-24)33-9-3-4-19(33)2/h5-8,14-16,19,34H,3-4,9-13,17H2,1-2H3.
What are the key properties of [6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol?
[6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol has a molecular weight of 462.57 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]methanol is sourced from PubChem (CID 11669834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).