5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine

C26H30ClFN6O2S — CID 70685610

IUPAC5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1
InChIInChI=1S/C26H30ClFN6O2S/c1-32-12-14-33(15-13-32)18-19-4-7-21(8-5-19)30-26-29-17-23(27)25(31-26)22-9-6-20(28)16-24(22)37(35,36)34-10-2-3-11-34/h4-9,16-17H,2-3,10-15,18H2,1H3,(H,29,30,31)
InChIKeyRJDWEZHVKJPGPL-UHFFFAOYSA-N
MW545.08 g/mol
LogP4.21
Rot. Bonds7

About 5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine

5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 70685610) has the molecular formula C26H30ClFN6O2S and a molecular weight of 545.08 g/mol. Its IUPAC name is 5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
PubChem CID70685610
Molecular FormulaC26H30ClFN6O2S
Molecular Weight545.08 g/mol
Exact Mass544.18
IUPAC Name5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1
InChIInChI=1S/C26H30ClFN6O2S/c1-32-12-14-33(15-13-32)18-19-4-7-21(8-5-19)30-26-29-17-23(27)25(31-26)22-9-6-20(28)16-24(22)37(35,36)34-10-2-3-11-34/h4-9,16-17H,2-3,10-15,18H2,1H3,(H,29,30,31)
InChIKeyRJDWEZHVKJPGPL-UHFFFAOYSA-N
XLogP4.21
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.08
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (CID 70685610) is 5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is CN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.
What is the InChIKey of 5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is RJDWEZHVKJPGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O2S/c1-32-12-14-33(15-13-32)18-19-4-7-21(8-5-19)30-26-29-17-23(27)25(31-26)22-9-6-20(28)16-24(22)37(35,36)34-10-2-3-11-34/h4-9,16-17H,2-3,10-15,18H2,1H3,(H,29,30,31).
What are the key properties of 5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 545.08 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 70685610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).