2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile

C20H23ClN6O2S — CID 57334446

IUPAC2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
SMILESCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nccc(C#N)n4)C3)c(Cl)c2)CC1
InChIInChI=1S/C20H23ClN6O2S/c1-25-8-10-26(11-9-25)16-2-3-19(18(21)12-16)30(28,29)17-5-7-27(14-17)20-23-6-4-15(13-22)24-20/h2-4,6,12,17H,5,7-11,14H2,1H3/t17-/m0/s1
InChIKeyTZQJJABBTMTNCN-KRWDZBQOSA-N
MW446.96 g/mol
LogP1.81
Rot. Bonds4

About 2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile

2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 57334446) has the molecular formula C20H23ClN6O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
PubChem CID57334446
Molecular FormulaC20H23ClN6O2S
Molecular Weight446.96 g/mol
Exact Mass446.13
IUPAC Name2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
SMILESCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nccc(C#N)n4)C3)c(Cl)c2)CC1
InChIInChI=1S/C20H23ClN6O2S/c1-25-8-10-26(11-9-25)16-2-3-19(18(21)12-16)30(28,29)17-5-7-27(14-17)20-23-6-4-15(13-22)24-20/h2-4,6,12,17H,5,7-11,14H2,1H3/t17-/m0/s1
InChIKeyTZQJJABBTMTNCN-KRWDZBQOSA-N
XLogP1.81
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile (CID 57334446) is 2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile is CN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nccc(C#N)n4)C3)c(Cl)c2)CC1.
What is the InChIKey of 2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is TZQJJABBTMTNCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23ClN6O2S/c1-25-8-10-26(11-9-25)16-2-3-19(18(21)12-16)30(28,29)17-5-7-27(14-17)20-23-6-4-15(13-22)24-20/h2-4,6,12,17H,5,7-11,14H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 446.96 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 57334446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).