2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol

C27H32ClFN6O — CID 11684907

IUPAC2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
SMILESCC1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(C)(C)O)cc3Cl)CC2)n1
InChIInChI=1S/C27H32ClFN6O/c1-18-5-4-10-35(18)26-31-23(19-6-8-21(29)9-7-19)16-24(32-26)33-11-13-34(14-12-33)25-22(28)15-20(17-30-25)27(2,3)36/h6-9,15-18,36H,4-5,10-14H2,1-3H3
InChIKeyJRBXSJKJNANDGW-UHFFFAOYSA-N
MW511.05 g/mol
LogP4.87
Rot. Bonds5

About 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol

2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol (PubChem CID 11684907) has the molecular formula C27H32ClFN6O and a molecular weight of 511.05 g/mol. Its IUPAC name is 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
PubChem CID11684907
Molecular FormulaC27H32ClFN6O
Molecular Weight511.05 g/mol
Exact Mass510.23
IUPAC Name2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
SMILESCC1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(C)(C)O)cc3Cl)CC2)n1
InChIInChI=1S/C27H32ClFN6O/c1-18-5-4-10-35(18)26-31-23(19-6-8-21(29)9-7-19)16-24(32-26)33-11-13-34(14-12-33)25-22(28)15-20(17-30-25)27(2,3)36/h6-9,15-18,36H,4-5,10-14H2,1-3H3
InChIKeyJRBXSJKJNANDGW-UHFFFAOYSA-N
XLogP4.87
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.05
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol (CID 11684907) is 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol is CC1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(C)(C)O)cc3Cl)CC2)n1.
What is the InChIKey of 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
The InChIKey is JRBXSJKJNANDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN6O/c1-18-5-4-10-35(18)26-31-23(19-6-8-21(29)9-7-19)16-24(32-26)33-11-13-34(14-12-33)25-22(28)15-20(17-30-25)27(2,3)36/h6-9,15-18,36H,4-5,10-14H2,1-3H3.
What are the key properties of 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol has a molecular weight of 511.05 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 11684907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).