[4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C30H35N7O3 — CID 69301235

IUPAC[4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1cccc(Cn2ncc3c(N4CCN(C(=O)c5ccc(OCC6(CN)CC6)cc5)CC4)ncnc32)c1
InChIInChI=1S/C30H35N7O3/c1-2-39-25-5-3-4-22(16-25)18-37-28-26(17-34-37)27(32-21-33-28)35-12-14-36(15-13-35)29(38)23-6-8-24(9-7-23)40-20-30(19-31)10-11-30/h3-9,16-17,21H,2,10-15,18-20,31H2,1H3
InChIKeyWGTKPALRQMNSPY-UHFFFAOYSA-N
MW541.66 g/mol
LogP3.35
Rot. Bonds10

About [4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

[4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 69301235) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is [4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID69301235
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name[4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1cccc(Cn2ncc3c(N4CCN(C(=O)c5ccc(OCC6(CN)CC6)cc5)CC4)ncnc32)c1
InChIInChI=1S/C30H35N7O3/c1-2-39-25-5-3-4-22(16-25)18-37-28-26(17-34-37)27(32-21-33-28)35-12-14-36(15-13-35)29(38)23-6-8-24(9-7-23)40-20-30(19-31)10-11-30/h3-9,16-17,21H,2,10-15,18-20,31H2,1H3
InChIKeyWGTKPALRQMNSPY-UHFFFAOYSA-N
XLogP3.35
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 142925913
[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone
CID 59732443
[4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 69299780
N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride
CID 69300020
[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone
CID 69301319
2-(3-methoxyphenyl)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 16589661
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
(4-ethoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844817
[4-(3-ethoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 129043282
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 41243977
4-benzyl-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 53021537

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 69301235) is [4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is CCOc1cccc(Cn2ncc3c(N4CCN(C(=O)c5ccc(OCC6(CN)CC6)cc5)CC4)ncnc32)c1.
What is the InChIKey of [4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is WGTKPALRQMNSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-2-39-25-5-3-4-22(16-25)18-37-28-26(17-34-37)27(32-21-33-28)35-12-14-36(15-13-35)29(38)23-6-8-24(9-7-23)40-20-30(19-31)10-11-30/h3-9,16-17,21H,2,10-15,18-20,31H2,1H3.
What are the key properties of [4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
[4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 541.66 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 69301235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).