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

C30H26ClN7O2S — CID 59420738

IUPACN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4Cl)cc3)n2)n[nH]1
InChIInChI=1S/C30H26ClN7O2S/c1-19-16-27(37-36-19)33-26-18-28(38-14-5-15-38)35-30(34-26)41-23-11-8-20(9-12-23)32-29(39)24-13-10-22(17-25(24)31)40-21-6-3-2-4-7-21/h2-4,6-13,16-18H,5,14-15H2,1H3,(H,32,39)(H2,33,34,35,36,37)
InChIKeyFASOSWJCCWKNSB-UHFFFAOYSA-N
MW584.11 g/mol
LogP7.31
Rot. Bonds9

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

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide (PubChem CID 59420738) has the molecular formula C30H26ClN7O2S and a molecular weight of 584.11 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide
PubChem CID59420738
Molecular FormulaC30H26ClN7O2S
Molecular Weight584.11 g/mol
Exact Mass583.16
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4Cl)cc3)n2)n[nH]1
InChIInChI=1S/C30H26ClN7O2S/c1-19-16-27(37-36-19)33-26-18-28(38-14-5-15-38)35-30(34-26)41-23-11-8-20(9-12-23)32-29(39)24-13-10-22(17-25(24)31)40-21-6-3-2-4-7-21/h2-4,6-13,16-18H,5,14-15H2,1H3,(H,32,39)(H2,33,34,35,36,37)
InChIKeyFASOSWJCCWKNSB-UHFFFAOYSA-N
XLogP7.31
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.11
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-2-chloro-4-phenoxybenzamide?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide (CID 59420738) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4Cl)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]-2-chloro-4-phenoxybenzamide?
The InChIKey is FASOSWJCCWKNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN7O2S/c1-19-16-27(37-36-19)33-26-18-28(38-14-5-15-38)35-30(34-26)41-23-11-8-20(9-12-23)32-29(39)24-13-10-22(17-25(24)31)40-21-6-3-2-4-7-21/h2-4,6-13,16-18H,5,14-15H2,1H3,(H,32,39)(H2,33,34,35,36,37).
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide?
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide has a molecular weight of 584.11 g/mol, XLogP of 7.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]-2-chloro-4-phenoxybenzamide is sourced from PubChem (CID 59420738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).