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

C30H37ClN6O4S — CID 25160154

IUPAC6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-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(C1CCN(C)CC1)C2
InChIInChI=1S/C30H37ClN6O4S/c1-18(2)41-26-14-20-17-37(21-10-12-36(5)13-11-21)29(38)22(20)15-25(26)34-30-32-16-23(31)28(35-30)33-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H2,32,33,34,35)
InChIKeyBPMAKGFLDNAAQC-UHFFFAOYSA-N
MW613.18 g/mol
LogP5.64
Rot. Bonds9

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

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one (PubChem CID 25160154) has the molecular formula C30H37ClN6O4S and a molecular weight of 613.18 g/mol. Its IUPAC name is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one
PubChem CID25160154
Molecular FormulaC30H37ClN6O4S
Molecular Weight613.18 g/mol
Exact Mass612.23
IUPAC Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-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(C1CCN(C)CC1)C2
InChIInChI=1S/C30H37ClN6O4S/c1-18(2)41-26-14-20-17-37(21-10-12-36(5)13-11-21)29(38)22(20)15-25(26)34-30-32-16-23(31)28(35-30)33-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H2,32,33,34,35)
InChIKeyBPMAKGFLDNAAQC-UHFFFAOYSA-N
XLogP5.64
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.18
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-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-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one (CID 25160154) is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-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-(1-methylpiperidin-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-(1-methylpiperidin-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(C1CCN(C)CC1)C2.
What is the InChIKey of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one?
The InChIKey is BPMAKGFLDNAAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O4S/c1-18(2)41-26-14-20-17-37(21-10-12-36(5)13-11-21)29(38)22(20)15-25(26)34-30-32-16-23(31)28(35-30)33-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H2,32,33,34,35).
What are the key properties of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one?
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one has a molecular weight of 613.18 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 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-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one is sourced from PubChem (CID 25160154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).