[4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

C23H27FN4O3S — CID 118013298

IUPAC[4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)CC1c1cccc(F)c1
InChIInChI=1S/C23H27FN4O3S/c24-19-3-1-2-18(12-19)21-15-27(20-13-25-22(26-14-20)16-4-5-16)8-9-28(21)23(29)17-6-10-32(30,31)11-7-17/h1-3,12-14,16-17,21H,4-11,15H2
InChIKeyCVHACYPWHFVPOM-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.71
Rot. Bonds4

About [4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

[4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013298) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is [4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013298
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name[4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)CC1c1cccc(F)c1
InChIInChI=1S/C23H27FN4O3S/c24-19-3-1-2-18(12-19)21-15-27(20-13-25-22(26-14-20)16-4-5-16)8-9-28(21)23(29)17-6-10-32(30,31)11-7-17/h1-3,12-14,16-17,21H,4-11,15H2
InChIKeyCVHACYPWHFVPOM-UHFFFAOYSA-N
XLogP2.71
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013298) is [4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)CC1c1cccc(F)c1.
What is the InChIKey of [4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is CVHACYPWHFVPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c24-19-3-1-2-18(12-19)21-15-27(20-13-25-22(26-14-20)16-4-5-16)8-9-28(21)23(29)17-6-10-32(30,31)11-7-17/h1-3,12-14,16-17,21H,4-11,15H2.
What are the key properties of [4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 458.56 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyclopropylpyrimidin-5-yl)-2-(3-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).