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

C24H21ClFN7OS — CID 16718401

IUPACN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4cccc(Cl)c4F)cc3)n2)n[nH]1
InChIInChI=1S/C24H21ClFN7OS/c1-14-12-20(32-31-14)28-19-13-21(33-10-3-11-33)30-24(29-19)35-16-8-6-15(7-9-16)27-23(34)17-4-2-5-18(25)22(17)26/h2,4-9,12-13H,3,10-11H2,1H3,(H,27,34)(H2,28,29,30,31,32)
InChIKeyISNJWOYUKLOACY-UHFFFAOYSA-N
MW510.00 g/mol
LogP5.66
Rot. Bonds7

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

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide (PubChem CID 16718401) has the molecular formula C24H21ClFN7OS and a molecular weight of 510.00 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide
PubChem CID16718401
Molecular FormulaC24H21ClFN7OS
Molecular Weight510.00 g/mol
Exact Mass509.12
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4cccc(Cl)c4F)cc3)n2)n[nH]1
InChIInChI=1S/C24H21ClFN7OS/c1-14-12-20(32-31-14)28-19-13-21(33-10-3-11-33)30-24(29-19)35-16-8-6-15(7-9-16)27-23(34)17-4-2-5-18(25)22(17)26/h2,4-9,12-13H,3,10-11H2,1H3,(H,27,34)(H2,28,29,30,31,32)
InChIKeyISNJWOYUKLOACY-UHFFFAOYSA-N
XLogP5.66
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide (CID 16718401) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4cccc(Cl)c4F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide?
The InChIKey is ISNJWOYUKLOACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7OS/c1-14-12-20(32-31-14)28-19-13-21(33-10-3-11-33)30-24(29-19)35-16-8-6-15(7-9-16)27-23(34)17-4-2-5-18(25)22(17)26/h2,4-9,12-13H,3,10-11H2,1H3,(H,27,34)(H2,28,29,30,31,32).
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide?
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide has a molecular weight of 510.00 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide is sourced from PubChem (CID 16718401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).