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

C21H25Cl2FN4O2S — CID 118883510

IUPAC5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2Cl)CCN1c1ncc(Cl)c(C2CC2)n1
InChIInChI=1S/C21H25Cl2FN4O2S/c1-12(2)17-11-27(16-7-6-15(24)20(18(16)23)31(3,29)30)8-9-28(17)21-25-10-14(22)19(26-21)13-4-5-13/h6-7,10,12-13,17H,4-5,8-9,11H2,1-3H3/t17-/m0/s1
InChIKeyTYKVZSRKEXNMHT-KRWDZBQOSA-N
MW487.43 g/mol
LogP4.55
Rot. Bonds5

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

5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine (PubChem CID 118883510) has the molecular formula C21H25Cl2FN4O2S and a molecular weight of 487.43 g/mol. Its IUPAC name is 5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine.

Molecular Properties

Compound Name5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine
PubChem CID118883510
Molecular FormulaC21H25Cl2FN4O2S
Molecular Weight487.43 g/mol
Exact Mass486.11
IUPAC Name5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2Cl)CCN1c1ncc(Cl)c(C2CC2)n1
InChIInChI=1S/C21H25Cl2FN4O2S/c1-12(2)17-11-27(16-7-6-15(24)20(18(16)23)31(3,29)30)8-9-28(17)21-25-10-14(22)19(26-21)13-4-5-13/h6-7,10,12-13,17H,4-5,8-9,11H2,1-3H3/t17-/m0/s1
InChIKeyTYKVZSRKEXNMHT-KRWDZBQOSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 118883427
CID 118883427
5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 118883423
2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049313
(R)-5-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 130304943
(R)-4-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 118883464
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)pyrimidine
CID 118883496
(R)-4-cyclopropyl-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)pyrimidine
CID 118883509
(R)-5-bromo-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-methylpyrimidine
CID 130305012
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-methyl-5-(methylsulfonyl)pyrimidine
CID 137554393
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 137554412
(R)-5-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-methylpyrimidine
CID 137554416
(R)-2-(2-(1,1-difluoroethyl)-4-(3-(methylsulfonyl)phenyl)piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 137554425

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine?
The IUPAC name of 5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine (CID 118883510) is 5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine.
What is the SMILES notation for 5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine?
The canonical SMILES for 5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine is CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2Cl)CCN1c1ncc(Cl)c(C2CC2)n1.
What is the InChIKey of 5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine?
The InChIKey is TYKVZSRKEXNMHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25Cl2FN4O2S/c1-12(2)17-11-27(16-7-6-15(24)20(18(16)23)31(3,29)30)8-9-28(17)21-25-10-14(22)19(26-21)13-4-5-13/h6-7,10,12-13,17H,4-5,8-9,11H2,1-3H3/t17-/m0/s1.
What are the key properties of 5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine?
5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine has a molecular weight of 487.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2R)-4-(2-chloro-4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-cyclopropylpyrimidine is sourced from PubChem (CID 118883510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).