2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide

C32H42N8O4S — CID 58290843

IUPAC2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(CC(N)=O)CC1
InChIInChI=1S/C32H42N8O4S/c1-18(2)44-26-16-23(22-11-13-40(14-12-22)17-28(33)41)20(5)15-25(26)35-32-36-30(29-21(6)38-39-31(29)37-32)34-24-9-7-8-10-27(24)45(42,43)19(3)4/h7-10,15-16,18-19,22H,11-14,17H2,1-6H3,(H2,33,41)(H3,34,35,36,37,38,39)
InChIKeyOPQBNVZCTRGBOG-UHFFFAOYSA-N
MW634.81 g/mol
LogP5.09
Rot. Bonds11

About 2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide

2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide (PubChem CID 58290843) has the molecular formula C32H42N8O4S and a molecular weight of 634.81 g/mol. Its IUPAC name is 2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide
PubChem CID58290843
Molecular FormulaC32H42N8O4S
Molecular Weight634.81 g/mol
Exact Mass634.30
IUPAC Name2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(CC(N)=O)CC1
InChIInChI=1S/C32H42N8O4S/c1-18(2)44-26-16-23(22-11-13-40(14-12-22)17-28(33)41)20(5)15-25(26)35-32-36-30(29-21(6)38-39-31(29)37-32)34-24-9-7-8-10-27(24)45(42,43)19(3)4/h7-10,15-16,18-19,22H,11-14,17H2,1-6H3,(H2,33,41)(H3,34,35,36,37,38,39)
InChIKeyOPQBNVZCTRGBOG-UHFFFAOYSA-N
XLogP5.09
TPSA168.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide (CID 58290843) is 2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide?
The InChIKey is OPQBNVZCTRGBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O4S/c1-18(2)44-26-16-23(22-11-13-40(14-12-22)17-28(33)41)20(5)15-25(26)35-32-36-30(29-21(6)38-39-31(29)37-32)34-24-9-7-8-10-27(24)45(42,43)19(3)4/h7-10,15-16,18-19,22H,11-14,17H2,1-6H3,(H2,33,41)(H3,34,35,36,37,38,39).
What are the key properties of 2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide?
2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide has a molecular weight of 634.81 g/mol, XLogP of 5.09, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 58290843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).