3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine

C33H41N8O+ — CID 177157812

IUPAC3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine
SMILESNc1ncnc2c1C(c1ccc(Oc3ccccc3)cc1)=N[N+]2=C1CCC(N2CCN(CC3CCNCC3)CC2)CC1
InChIInChI=1S/C33H41N8O/c34-32-30-31(25-6-12-29(13-7-25)42-28-4-2-1-3-5-28)38-41(33(30)37-23-36-32)27-10-8-26(9-11-27)40-20-18-39(19-21-40)22-24-14-16-35-17-15-24/h1-7,12-13,23-24,26,35H,8-11,14-22H2,(H2,34,36,37)/q+1/b41-27-
InChIKeyLQPTYCYLGVLGTE-CBALNBDPSA-N
MW565.75 g/mol
LogP4.26
Rot. Bonds6

About 3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine

3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine (PubChem CID 177157812) has the molecular formula C33H41N8O+ and a molecular weight of 565.75 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine
PubChem CID177157812
Molecular FormulaC33H41N8O+
Molecular Weight565.75 g/mol
Exact Mass565.34
IUPAC Name3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine
SMILESNc1ncnc2c1C(c1ccc(Oc3ccccc3)cc1)=N[N+]2=C1CCC(N2CCN(CC3CCNCC3)CC2)CC1
InChIInChI=1S/C33H41N8O/c34-32-30-31(25-6-12-29(13-7-25)42-28-4-2-1-3-5-28)38-41(33(30)37-23-36-32)27-10-8-26(9-11-27)40-20-18-39(19-21-40)22-24-14-16-35-17-15-24/h1-7,12-13,23-24,26,35H,8-11,14-22H2,(H2,34,36,37)/q+1/b41-27-
InChIKeyLQPTYCYLGVLGTE-CBALNBDPSA-N
XLogP4.26
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.75
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide
CID 155748756
3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167479993
3-(4-phenoxyphenyl)-1-[1-(1-piperidin-4-ylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139945625
6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
CID 175992119
5-(4-phenoxyphenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 71092816
5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine
CID 71092961
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
5-(4-phenoxyphenyl)-6-[(piperidin-4-ylamino)methyl]pyrimidin-4-amine
CID 155797201
1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719607
5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine
CID 175098255
tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162719606
3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one
CID 167480571

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine?
The IUPAC name of 3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine (CID 177157812) is 3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine.
What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine?
The canonical SMILES for 3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine is Nc1ncnc2c1C(c1ccc(Oc3ccccc3)cc1)=N[N+]2=C1CCC(N2CCN(CC3CCNCC3)CC2)CC1.
What is the InChIKey of 3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine?
The InChIKey is LQPTYCYLGVLGTE-CBALNBDPSA-N. The full InChI is InChI=1S/C33H41N8O/c34-32-30-31(25-6-12-29(13-7-25)42-28-4-2-1-3-5-28)38-41(33(30)37-23-36-32)27-10-8-26(9-11-27)40-20-18-39(19-21-40)22-24-14-16-35-17-15-24/h1-7,12-13,23-24,26,35H,8-11,14-22H2,(H2,34,36,37)/q+1/b41-27-.
What are the key properties of 3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine?
3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine has a molecular weight of 565.75 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-1-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]cyclohexylidene]pyrazolo[3,4-d]pyrimidin-1-ium-4-amine is sourced from PubChem (CID 177157812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).