2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one

C28H33ClN6O4S — CID 59764515

IUPAC2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(CC1CNC1)C2
InChIInChI=1S/C28H33ClN6O4S/c1-16(2)39-24-9-19-15-35(14-18-11-30-12-18)27(36)20(19)10-23(24)33-28-31-13-21(29)26(34-28)32-22-7-5-6-8-25(22)40(37,38)17(3)4/h5-10,13,16-18,30H,11-12,14-15H2,1-4H3,(H2,31,32,33,34)
InChIKeyHUCXOPJOBQLQJJ-UHFFFAOYSA-N
MW585.13 g/mol
LogP4.76
Rot. Bonds10

About 2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one

2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one (PubChem CID 59764515) has the molecular formula C28H33ClN6O4S and a molecular weight of 585.13 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
PubChem CID59764515
Molecular FormulaC28H33ClN6O4S
Molecular Weight585.13 g/mol
Exact Mass584.20
IUPAC Name2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(CC1CNC1)C2
InChIInChI=1S/C28H33ClN6O4S/c1-16(2)39-24-9-19-15-35(14-18-11-30-12-18)27(36)20(19)10-23(24)33-28-31-13-21(29)26(34-28)32-22-7-5-6-8-25(22)40(37,38)17(3)4/h5-10,13,16-18,30H,11-12,14-15H2,1-4H3,(H2,31,32,33,34)
InChIKeyHUCXOPJOBQLQJJ-UHFFFAOYSA-N
XLogP4.76
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.13
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one with MolForge

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Related Compounds

ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate
CID 59764426
6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one
CID 89349452
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one
CID 46221315
2-[5-[[5-chloro-4-(2-propan-2-ylsulfinylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]acetic acid
CID 143694683
5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 130443433
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol
CID 59764380
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol
CID 59764398
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol
CID 91357497
5-chloro-2-N-[4-[(2S,6S)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 138678723
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol
CID 91434764
2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]acetaldehyde
CID 87673119
5-chloro-2-N-(2-ethyl-1,1-dimethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048560

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one?
The IUPAC name of 2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one (CID 59764515) is 2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one?
The canonical SMILES for 2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one is CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(CC1CNC1)C2.
What is the InChIKey of 2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one?
The InChIKey is HUCXOPJOBQLQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O4S/c1-16(2)39-24-9-19-15-35(14-18-11-30-12-18)27(36)20(19)10-23(24)33-28-31-13-21(29)26(34-28)32-22-7-5-6-8-25(22)40(37,38)17(3)4/h5-10,13,16-18,30H,11-12,14-15H2,1-4H3,(H2,31,32,33,34).
What are the key properties of 2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one?
2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one has a molecular weight of 585.13 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one is sourced from PubChem (CID 59764515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).