1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol

C24H27N7O4S — CID 25226480

IUPAC1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2cn[nH]c2n1
InChIInChI=1S/C24H27N7O4S/c1-35-20-13-15(31-11-9-16(32)10-12-31)7-8-18(20)27-24-28-22(17-14-25-30-23(17)29-24)26-19-5-3-4-6-21(19)36(2,33)34/h3-8,13-14,16,32H,9-12H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeySJYUSBCPAVQLFP-UHFFFAOYSA-N
MW509.59 g/mol
LogP3.21
Rot. Bonds7

About 1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol

1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol (PubChem CID 25226480) has the molecular formula C24H27N7O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
PubChem CID25226480
Molecular FormulaC24H27N7O4S
Molecular Weight509.59 g/mol
Exact Mass509.18
IUPAC Name1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2cn[nH]c2n1
InChIInChI=1S/C24H27N7O4S/c1-35-20-13-15(31-11-9-16(32)10-12-31)7-8-18(20)27-24-28-22(17-14-25-30-23(17)29-24)26-19-5-3-4-6-21(19)36(2,33)34/h3-8,13-14,16,32H,9-12H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeySJYUSBCPAVQLFP-UHFFFAOYSA-N
XLogP3.21
TPSA145.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226479
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one
CID 59284650
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-methyl-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284589
2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284489
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
2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284577
methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 59284556
4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid
CID 159477846
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936191

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol?
The IUPAC name of 1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol (CID 25226480) is 1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol is COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2cn[nH]c2n1.
What is the InChIKey of 1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol?
The InChIKey is SJYUSBCPAVQLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4S/c1-35-20-13-15(31-11-9-16(32)10-12-31)7-8-18(20)27-24-28-22(17-14-25-30-23(17)29-24)26-19-5-3-4-6-21(19)36(2,33)34/h3-8,13-14,16,32H,9-12H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of 1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol?
1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol has a molecular weight of 509.59 g/mol, XLogP of 3.21, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 25226480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).