2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one

C34H44N8O3S — CID 71088614

IUPAC2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
SMILESCOCCN1CCC(N2Cc3cc(OC(C)C)c(Nc4nc(Nc5cc(C)ccc5SC(C)C)c5cn[nH]c5n4)cc3C2=O)CC1
InChIInChI=1S/C34H44N8O3S/c1-20(2)45-29-16-23-19-42(24-9-11-41(12-10-24)13-14-44-6)33(43)25(23)17-27(29)37-34-38-31(26-18-35-40-32(26)39-34)36-28-15-22(5)7-8-30(28)46-21(3)4/h7-8,15-18,20-21,24H,9-14,19H2,1-6H3,(H3,35,36,37,38,39,40)
InChIKeyLSEVNLUGTCXJFP-UHFFFAOYSA-N
MW644.85 g/mol
LogP6.50
Rot. Bonds12

About 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one

2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one (PubChem CID 71088614) has the molecular formula C34H44N8O3S and a molecular weight of 644.85 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
PubChem CID71088614
Molecular FormulaC34H44N8O3S
Molecular Weight644.85 g/mol
Exact Mass644.33
IUPAC Name2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
SMILESCOCCN1CCC(N2Cc3cc(OC(C)C)c(Nc4nc(Nc5cc(C)ccc5SC(C)C)c5cn[nH]c5n4)cc3C2=O)CC1
InChIInChI=1S/C34H44N8O3S/c1-20(2)45-29-16-23-19-42(24-9-11-41(12-10-24)13-14-44-6)33(43)25(23)17-27(29)37-34-38-31(26-18-35-40-32(26)39-34)36-28-15-22(5)7-8-30(28)46-21(3)4/h7-8,15-18,20-21,24H,9-14,19H2,1-6H3,(H3,35,36,37,38,39,40)
InChIKeyLSEVNLUGTCXJFP-UHFFFAOYSA-N
XLogP6.50
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.85
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one?
The IUPAC name of 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one (CID 71088614) is 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one is COCCN1CCC(N2Cc3cc(OC(C)C)c(Nc4nc(Nc5cc(C)ccc5SC(C)C)c5cn[nH]c5n4)cc3C2=O)CC1.
What is the InChIKey of 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one?
The InChIKey is LSEVNLUGTCXJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O3S/c1-20(2)45-29-16-23-19-42(24-9-11-41(12-10-24)13-14-44-6)33(43)25(23)17-27(29)37-34-38-31(26-18-35-40-32(26)39-34)36-28-15-22(5)7-8-30(28)46-21(3)4/h7-8,15-18,20-21,24H,9-14,19H2,1-6H3,(H3,35,36,37,38,39,40).
What are the key properties of 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one?
2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one has a molecular weight of 644.85 g/mol, XLogP of 6.50, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one is sourced from PubChem (CID 71088614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).