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

C29H35ClN6O4S — CID 24816438

IUPAC6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCNCC1)C2
InChIInChI=1S/C29H35ClN6O4S/c1-17(2)40-25-13-19-16-36(20-9-11-31-12-10-20)28(37)21(19)14-24(25)34-29-32-15-22(30)27(35-29)33-23-7-5-6-8-26(23)41(38,39)18(3)4/h5-8,13-15,17-18,20,31H,9-12,16H2,1-4H3,(H2,32,33,34,35)
InChIKeyKDXSCKVUTIHYKF-UHFFFAOYSA-N
MW599.16 g/mol
LogP5.29
Rot. Bonds9

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

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one (PubChem CID 24816438) has the molecular formula C29H35ClN6O4S and a molecular weight of 599.16 g/mol. Its IUPAC name is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one
PubChem CID24816438
Molecular FormulaC29H35ClN6O4S
Molecular Weight599.16 g/mol
Exact Mass598.21
IUPAC Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCNCC1)C2
InChIInChI=1S/C29H35ClN6O4S/c1-17(2)40-25-13-19-16-36(20-9-11-31-12-10-20)28(37)21(19)14-24(25)34-29-32-15-22(30)27(35-29)33-23-7-5-6-8-26(23)41(38,39)18(3)4/h5-8,13-15,17-18,20,31H,9-12,16H2,1-4H3,(H2,32,33,34,35)
InChIKeyKDXSCKVUTIHYKF-UHFFFAOYSA-N
XLogP5.29
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.16
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one?
The IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one (CID 24816438) is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one.
What is the SMILES notation for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one?
The canonical SMILES for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-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(C1CCNCC1)C2.
What is the InChIKey of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one?
The InChIKey is KDXSCKVUTIHYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O4S/c1-17(2)40-25-13-19-16-36(20-9-11-31-12-10-20)28(37)21(19)14-24(25)34-29-32-15-22(30)27(35-29)33-23-7-5-6-8-26(23)41(38,39)18(3)4/h5-8,13-15,17-18,20,31H,9-12,16H2,1-4H3,(H2,32,33,34,35).
What are the key properties of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one?
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one has a molecular weight of 599.16 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one is sourced from PubChem (CID 24816438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).