5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C26H27ClFN7 — CID 66838862

IUPAC5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CN(c2ncc(C#N)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2C)n1
InChIInChI=1S/C26H27ClFN7/c1-17-4-3-9-35(17)26-31-23(20-5-7-21(28)8-6-20)13-24(32-26)34-11-10-33(16-18(34)2)25-22(27)12-19(14-29)15-30-25/h5-8,12-13,15,17-18H,3-4,9-11,16H2,1-2H3
InChIKeyHCKLMDJUBKLGMU-UHFFFAOYSA-N
MW492.00 g/mol
LogP4.91
Rot. Bonds4

About 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 66838862) has the molecular formula C26H27ClFN7 and a molecular weight of 492.00 g/mol. Its IUPAC name is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID66838862
Molecular FormulaC26H27ClFN7
Molecular Weight492.00 g/mol
Exact Mass491.20
IUPAC Name5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CN(c2ncc(C#N)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2C)n1
InChIInChI=1S/C26H27ClFN7/c1-17-4-3-9-35(17)26-31-23(20-5-7-21(28)8-6-20)13-24(32-26)34-11-10-33(16-18(34)2)25-22(27)12-19(14-29)15-30-25/h5-8,12-13,15,17-18H,3-4,9-11,16H2,1-2H3
InChIKeyHCKLMDJUBKLGMU-UHFFFAOYSA-N
XLogP4.91
TPSA72.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 66838862) is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is CC1CN(c2ncc(C#N)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2C)n1.
What is the InChIKey of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is HCKLMDJUBKLGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7/c1-17-4-3-9-35(17)26-31-23(20-5-7-21(28)8-6-20)13-24(32-26)34-11-10-33(16-18(34)2)25-22(27)12-19(14-29)15-30-25/h5-8,12-13,15,17-18H,3-4,9-11,16H2,1-2H3.
What are the key properties of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 492.00 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 66838862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).