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

C21H27FN4O2S — CID 118883509

IUPAC4-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)CCN1c1nccc(C2CC2)n1
InChIInChI=1S/C21H27FN4O2S/c1-14(2)19-13-25(16-6-7-17(22)20(12-16)29(3,27)28)10-11-26(19)21-23-9-8-18(24-21)15-4-5-15/h6-9,12,14-15,19H,4-5,10-11,13H2,1-3H3/t19-/m0/s1
InChIKeyAHSVAMKJVNIBDA-IBGZPJMESA-N
MW418.54 g/mol
LogP3.25
Rot. Bonds5

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

4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine (PubChem CID 118883509) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine
PubChem CID118883509
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name4-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)CCN1c1nccc(C2CC2)n1
InChIInChI=1S/C21H27FN4O2S/c1-14(2)19-13-25(16-6-7-17(22)20(12-16)29(3,27)28)10-11-26(19)21-23-9-8-18(24-21)15-4-5-15/h6-9,12,14-15,19H,4-5,10-11,13H2,1-3H3/t19-/m0/s1
InChIKeyAHSVAMKJVNIBDA-IBGZPJMESA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine (CID 118883509) is 4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 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)CCN1c1nccc(C2CC2)n1.
What is the InChIKey of 4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine?
The InChIKey is AHSVAMKJVNIBDA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-14(2)19-13-25(16-6-7-17(22)20(12-16)29(3,27)28)10-11-26(19)21-23-9-8-18(24-21)15-4-5-15/h6-9,12,14-15,19H,4-5,10-11,13H2,1-3H3/t19-/m0/s1.
What are the key properties of 4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine?
4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine has a molecular weight of 418.54 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 118883509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).