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

C26H28ClN5O5S — CID 143694683

IUPAC2-[5-[[5-chloro-4-(2-propan-2-ylsulfinylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]acetic acid
SMILESCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)C(C)C)n1)C(=O)N(CC(=O)O)C2
InChIInChI=1S/C26H28ClN5O5S/c1-14(2)37-21-9-16-12-32(13-23(33)34)25(35)17(16)10-20(21)30-26-28-11-18(27)24(31-26)29-19-7-5-6-8-22(19)38(36)15(3)4/h5-11,14-15H,12-13H2,1-4H3,(H,33,34)(H2,28,29,30,31)
InChIKeyBYCVUUPWBRRXRH-UHFFFAOYSA-N
MW558.06 g/mol
LogP4.96
Rot. Bonds10

About 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

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 (PubChem CID 143694683) has the molecular formula C26H28ClN5O5S and a molecular weight of 558.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-[[5-chloro-4-(2-propan-2-ylsulfinylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]acetic acid
PubChem CID143694683
Molecular FormulaC26H28ClN5O5S
Molecular Weight558.06 g/mol
Exact Mass557.15
IUPAC Name2-[5-[[5-chloro-4-(2-propan-2-ylsulfinylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]acetic acid
SMILESCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)C(C)C)n1)C(=O)N(CC(=O)O)C2
InChIInChI=1S/C26H28ClN5O5S/c1-14(2)37-21-9-16-12-32(13-23(33)34)25(35)17(16)10-20(21)30-26-28-11-18(27)24(31-26)29-19-7-5-6-8-22(19)38(36)15(3)4/h5-11,14-15H,12-13H2,1-4H3,(H,33,34)(H2,28,29,30,31)
InChIKeyBYCVUUPWBRRXRH-UHFFFAOYSA-N
XLogP4.96
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid
CID 130296059
3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 167216916
azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone
CID 121296884
[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 59764379
[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 59764375
2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid
CID 167216728
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
2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid
CID 169086959
8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-7-methoxy-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 153297153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)C(C)C)n1)C(=O)N(CC(=O)O)C2.
What is the InChIKey of 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?
The InChIKey is BYCVUUPWBRRXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O5S/c1-14(2)37-21-9-16-12-32(13-23(33)34)25(35)17(16)10-20(21)30-26-28-11-18(27)24(31-26)29-19-7-5-6-8-22(19)38(36)15(3)4/h5-11,14-15H,12-13H2,1-4H3,(H,33,34)(H2,28,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 558.06 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143694683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).