tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C40H51N7O16 — CID 159386568

IUPACtris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(N2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C28H33N7O.3C4H6O5/c1-33-15-11-21(12-16-33)34-17-13-22(14-18-34)35-28-25(27(29)30-19-31-28)26(32-35)20-7-9-24(10-8-20)36-23-5-3-2-4-6-23;3*5-2(4(8)9)1-3(6)7/h2-10,19,21-22H,11-18H2,1H3,(H2,29,30,31);3*2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyLLOMQLIWNIPAEQ-UHFFFAOYSA-N
MW885.88 g/mol
LogP1.32
Rot. Bonds14

About tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159386568) has the molecular formula C40H51N7O16 and a molecular weight of 885.88 g/mol. Its IUPAC name is tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Nametris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID159386568
Molecular FormulaC40H51N7O16
Molecular Weight885.88 g/mol
Exact Mass885.34
IUPAC Nametris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(N2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C28H33N7O.3C4H6O5/c1-33-15-11-21(12-16-33)34-17-13-22(14-18-34)35-28-25(27(29)30-19-31-28)26(32-35)20-7-9-24(10-8-20)36-23-5-3-2-4-6-23;3*5-2(4(8)9)1-3(6)7/h2-10,19,21-22H,11-18H2,1H3,(H2,29,30,31);3*2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyLLOMQLIWNIPAEQ-UHFFFAOYSA-N
XLogP1.32
TPSA369.82 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.88
LogP ≤ 51.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

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Related Compounds

4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
3-[4-(4-methylphenoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166940834
3-(4-phenoxyphenyl)-1-[1-(1-piperidin-4-ylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139945625
1-[3-(4-methylpiperazin-1-yl)cyclobutyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347356
3-[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]azetidine-1-carboxylic acid
CID 172775846
2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
CID 152692680
(2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
CID 134222444
3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 155345536
acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719607
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 159386568) is tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCC(N2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.
What is the InChIKey of tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LLOMQLIWNIPAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O.3C4H6O5/c1-33-15-11-21(12-16-33)34-17-13-22(14-18-34)35-28-25(27(29)30-19-31-28)26(32-35)20-7-9-24(10-8-20)36-23-5-3-2-4-6-23;3*5-2(4(8)9)1-3(6)7/h2-10,19,21-22H,11-18H2,1H3,(H2,29,30,31);3*2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 885.88 g/mol, XLogP of 1.32, 14 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159386568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).