2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide

C25H23ClFN7OS — CID 59352913

IUPAC2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide
SMILESCc1cc(Nc2cc(N3CCC(F)C3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)n[nH]1
InChIInChI=1S/C25H23ClFN7OS/c1-15-12-22(33-32-15)29-21-13-23(34-11-10-16(27)14-34)31-25(30-21)36-18-8-6-17(7-9-18)28-24(35)19-4-2-3-5-20(19)26/h2-9,12-13,16H,10-11,14H2,1H3,(H,28,35)(H2,29,30,31,32,33)
InChIKeyPYFVMTBBRXAQCK-UHFFFAOYSA-N
MW524.03 g/mol
LogP5.86
Rot. Bonds7

About 2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide

2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide (PubChem CID 59352913) has the molecular formula C25H23ClFN7OS and a molecular weight of 524.03 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide
PubChem CID59352913
Molecular FormulaC25H23ClFN7OS
Molecular Weight524.03 g/mol
Exact Mass523.14
IUPAC Name2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide
SMILESCc1cc(Nc2cc(N3CCC(F)C3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)n[nH]1
InChIInChI=1S/C25H23ClFN7OS/c1-15-12-22(33-32-15)29-21-13-23(34-11-10-16(27)14-34)31-25(30-21)36-18-8-6-17(7-9-18)28-24(35)19-4-2-3-5-20(19)26/h2-9,12-13,16H,10-11,14H2,1H3,(H,28,35)(H2,29,30,31,32,33)
InChIKeyPYFVMTBBRXAQCK-UHFFFAOYSA-N
XLogP5.86
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.03
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide (CID 59352913) is 2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide is Cc1cc(Nc2cc(N3CCC(F)C3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.
What is the InChIKey of 2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide?
The InChIKey is PYFVMTBBRXAQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7OS/c1-15-12-22(33-32-15)29-21-13-23(34-11-10-16(27)14-34)31-25(30-21)36-18-8-6-17(7-9-18)28-24(35)19-4-2-3-5-20(19)26/h2-9,12-13,16H,10-11,14H2,1H3,(H,28,35)(H2,29,30,31,32,33).
What are the key properties of 2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide?
2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide has a molecular weight of 524.03 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 59352913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).