5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine

C21H26ClFN4O2S — CID 118883512

IUPAC5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C2CC2)n1
InChIInChI=1S/C21H26ClFN4O2S/c1-13(2)18-12-26(15-6-7-17(23)19(10-15)30(3,28)29)8-9-27(18)21-24-11-16(22)20(25-21)14-4-5-14/h6-7,10-11,13-14,18H,4-5,8-9,12H2,1-3H3/t18-/m0/s1
InChIKeyLPUHNKFIXWQBBX-SFHVURJKSA-N
MW452.98 g/mol
LogP3.90
Rot. Bonds5

About 5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine

5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine (PubChem CID 118883512) has the molecular formula C21H26ClFN4O2S and a molecular weight of 452.98 g/mol. Its IUPAC name is 5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine
PubChem CID118883512
Molecular FormulaC21H26ClFN4O2S
Molecular Weight452.98 g/mol
Exact Mass452.14
IUPAC Name5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C2CC2)n1
InChIInChI=1S/C21H26ClFN4O2S/c1-13(2)18-12-26(15-6-7-17(23)19(10-15)30(3,28)29)8-9-27(18)21-24-11-16(22)20(25-21)14-4-5-14/h6-7,10-11,13-14,18H,4-5,8-9,12H2,1-3H3/t18-/m0/s1
InChIKeyLPUHNKFIXWQBBX-SFHVURJKSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine (CID 118883512) is 5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine is CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C2CC2)n1.
What is the InChIKey of 5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine?
The InChIKey is LPUHNKFIXWQBBX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26ClFN4O2S/c1-13(2)18-12-26(15-6-7-17(23)19(10-15)30(3,28)29)8-9-27(18)21-24-11-16(22)20(25-21)14-4-5-14/h6-7,10-11,13-14,18H,4-5,8-9,12H2,1-3H3/t18-/m0/s1.
What are the key properties of 5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine?
5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine has a molecular weight of 452.98 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 118883512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).