1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol

C18H22N6O2 — CID 52945072

IUPAC1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol
SMILESCOc1cccc(Nc2nc(N3CCC(O)CC3)nc3c2cnn3C)c1
InChIInChI=1S/C18H22N6O2/c1-23-17-15(11-19-23)16(20-12-4-3-5-14(10-12)26-2)21-18(22-17)24-8-6-13(25)7-9-24/h3-5,10-11,13,25H,6-9H2,1-2H3,(H,20,21,22)
InChIKeyGWIDZGGWGHKILR-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.08
Rot. Bonds4

About 1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol

1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol (PubChem CID 52945072) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol
PubChem CID52945072
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol
SMILESCOc1cccc(Nc2nc(N3CCC(O)CC3)nc3c2cnn3C)c1
InChIInChI=1S/C18H22N6O2/c1-23-17-15(11-19-23)16(20-12-4-3-5-14(10-12)26-2)21-18(22-17)24-8-6-13(25)7-9-24/h3-5,10-11,13,25H,6-9H2,1-2H3,(H,20,21,22)
InChIKeyGWIDZGGWGHKILR-UHFFFAOYSA-N
XLogP2.08
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Bms-690514
CID 11349170
AZ-Tak1
CID 71543324
Pyrazolopyridazine 1
CID 6539361
N-(3-methoxyphenyl)-1-methyl-6-morpholino-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456450
N-(3-methoxyphenyl)-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456451
7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646630
N~7~-(4-Ethoxyphenyl)-6-Methyl-N~5~-[(3s)-Piperidin-3-Yl]pyrazolo[1,5-A]pyrimidine-5,7-Diamine
CID 49867482
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-b]pyridin-6-amine
CID 71452170
Sdccggsk-0000007.P001
CID 9604943
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239950
1-(5-Fluoro-2-methoxyphenyl)-4-[1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine
CID 72547759
Pyrazolo[1,5-b]pyridazine deriv. 42
CID 6539384

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol?
The IUPAC name of 1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol (CID 52945072) is 1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol is COc1cccc(Nc2nc(N3CCC(O)CC3)nc3c2cnn3C)c1.
What is the InChIKey of 1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol?
The InChIKey is GWIDZGGWGHKILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-23-17-15(11-19-23)16(20-12-4-3-5-14(10-12)26-2)21-18(22-17)24-8-6-13(25)7-9-24/h3-5,10-11,13,25H,6-9H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol?
1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol has a molecular weight of 354.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-ol is sourced from PubChem (CID 52945072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).