3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C27H32FN7O2 — CID 67020626

IUPAC3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(C)c4)c23)CC1
InChIInChI=1S/C27H32FN7O2/c1-3-34-9-11-35(12-10-34)13-14-36-27-24-25(29-18-30-26(24)32-33-27)31-22-7-8-23(19(2)15-22)37-17-20-5-4-6-21(28)16-20/h4-8,15-16,18H,3,9-14,17H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyMBMCUSPDBVTJNF-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.14
Rot. Bonds10

About 3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 67020626) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID67020626
Molecular FormulaC27H32FN7O2
Molecular Weight505.60 g/mol
Exact Mass505.26
IUPAC Name3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(C)c4)c23)CC1
InChIInChI=1S/C27H32FN7O2/c1-3-34-9-11-35(12-10-34)13-14-36-27-24-25(29-18-30-26(24)32-33-27)31-22-7-8-23(19(2)15-22)37-17-20-5-4-6-21(28)16-20/h4-8,15-16,18H,3,9-14,17H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyMBMCUSPDBVTJNF-UHFFFAOYSA-N
XLogP4.14
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 11525759
2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate
CID 11555176
3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 67023724
N-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 11525836
5-[3-(dimethylamino)propyl]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 90757125
1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one
CID 163604704
6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 69087263
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-(4-ethylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346429
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine
CID 51346889
1-[4-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperazin-1-yl]ethanone
CID 11685247
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine
CID 53322690
6-[5-(1,3-dioxolan-2-yl)furan-2-yl]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]quinazolin-4-amine
CID 71072748

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 67020626) is 3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CCN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(C)c4)c23)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is MBMCUSPDBVTJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-3-34-9-11-35(12-10-34)13-14-36-27-24-25(29-18-30-26(24)32-33-27)31-22-7-8-23(19(2)15-22)37-17-20-5-4-6-21(28)16-20/h4-8,15-16,18H,3,9-14,17H2,1-2H3,(H2,29,30,31,32,33).
What are the key properties of 3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 505.60 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 67020626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).