6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C27H33N7O4S — CID 25254740

IUPAC6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCOc1cc(OC2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1
InChIInChI=1S/C27H33N7O4S/c1-17(2)39(35,36)24-8-6-5-7-22(24)29-25-20-16-28-33-26(20)32-27(31-25)30-21-10-9-19(15-23(21)37-4)38-18-11-13-34(3)14-12-18/h5-10,15-18H,11-14H2,1-4H3,(H3,28,29,30,31,32,33)
InChIKeyHSOYKUKDLKGEJP-UHFFFAOYSA-N
MW551.67 g/mol
LogP4.50
Rot. Bonds9

About 6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 25254740) has the molecular formula C27H33N7O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is 6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID25254740
Molecular FormulaC27H33N7O4S
Molecular Weight551.67 g/mol
Exact Mass551.23
IUPAC Name6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCOc1cc(OC2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1
InChIInChI=1S/C27H33N7O4S/c1-17(2)39(35,36)24-8-6-5-7-22(24)29-25-20-16-28-33-26(20)32-27(31-25)30-21-10-9-19(15-23(21)37-4)38-18-11-13-34(3)14-12-18/h5-10,15-18H,11-14H2,1-4H3,(H3,28,29,30,31,32,33)
InChIKeyHSOYKUKDLKGEJP-UHFFFAOYSA-N
XLogP4.50
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226300
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25160544
6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 142601778
6-N-[2-methoxy-5-methyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 143876976
2-N-[2-ethoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-iodo-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 70797503
1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226480
2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
CID 140548790
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 170936621
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737771
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235769
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 25254740) is 6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is COc1cc(OC2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1.
What is the InChIKey of 6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is HSOYKUKDLKGEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-17(2)39(35,36)24-8-6-5-7-22(24)29-25-20-16-28-33-26(20)32-27(31-25)30-21-10-9-19(15-23(21)37-4)38-18-11-13-34(3)14-12-18/h5-10,15-18H,11-14H2,1-4H3,(H3,28,29,30,31,32,33).
What are the key properties of 6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 551.67 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 25254740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).