6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C32H43N7O4S — CID 25160416

IUPAC6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCOCCN1CCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cn[nH]c4n3)cc2C)CC1
InChIInChI=1S/C32H43N7O4S/c1-20(2)43-28-18-24(23-11-13-39(14-12-23)15-16-42-6)22(5)17-27(28)35-32-36-30(25-19-33-38-31(25)37-32)34-26-9-7-8-10-29(26)44(40,41)21(3)4/h7-10,17-21,23H,11-16H2,1-6H3,(H3,33,34,35,36,37,38)
InChIKeyZRIIXKRIVMPJDW-UHFFFAOYSA-N
MW621.81 g/mol
LogP5.94
Rot. Bonds12

About 6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 25160416) has the molecular formula C32H43N7O4S and a molecular weight of 621.81 g/mol. Its IUPAC name is 6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID25160416
Molecular FormulaC32H43N7O4S
Molecular Weight621.81 g/mol
Exact Mass621.31
IUPAC Name6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCOCCN1CCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cn[nH]c4n3)cc2C)CC1
InChIInChI=1S/C32H43N7O4S/c1-20(2)43-28-18-24(23-11-13-39(14-12-23)15-16-42-6)22(5)17-27(28)35-32-36-30(25-19-33-38-31(25)37-32)34-26-9-7-8-10-29(26)44(40,41)21(3)4/h7-10,17-21,23H,11-16H2,1-6H3,(H3,33,34,35,36,37,38)
InChIKeyZRIIXKRIVMPJDW-UHFFFAOYSA-N
XLogP5.94
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 25160416) is 6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is COCCN1CCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cn[nH]c4n3)cc2C)CC1.
What is the InChIKey of 6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is ZRIIXKRIVMPJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O4S/c1-20(2)43-28-18-24(23-11-13-39(14-12-23)15-16-42-6)22(5)17-27(28)35-32-36-30(25-19-33-38-31(25)37-32)34-26-9-7-8-10-29(26)44(40,41)21(3)4/h7-10,17-21,23H,11-16H2,1-6H3,(H3,33,34,35,36,37,38).
What are the key properties of 6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 621.81 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 25160416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).