N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine

C29H37N7O2 — CID 127047296

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
SMILESCCc1nc(Nc2cc(CCc3cc(OC)cc(OC)c3)[nH]n2)c2ccc(N3CCN(CC)CC3)cc2n1
InChIInChI=1S/C29H37N7O2/c1-5-27-30-26-18-22(36-13-11-35(6-2)12-14-36)9-10-25(26)29(31-27)32-28-17-21(33-34-28)8-7-20-15-23(37-3)19-24(16-20)38-4/h9-10,15-19H,5-8,11-14H2,1-4H3,(H2,30,31,32,33,34)
InChIKeyJZADASHLALTDDI-UHFFFAOYSA-N
MW515.66 g/mol
LogP4.60
Rot. Bonds10

About N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 127047296) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
PubChem CID127047296
Molecular FormulaC29H37N7O2
Molecular Weight515.66 g/mol
Exact Mass515.30
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
SMILESCCc1nc(Nc2cc(CCc3cc(OC)cc(OC)c3)[nH]n2)c2ccc(N3CCN(CC)CC3)cc2n1
InChIInChI=1S/C29H37N7O2/c1-5-27-30-26-18-22(36-13-11-35(6-2)12-14-36)9-10-25(26)29(31-27)32-28-17-21(33-34-28)8-7-20-15-23(37-3)19-24(16-20)38-4/h9-10,15-19H,5-8,11-14H2,1-4H3,(H2,30,31,32,33,34)
InChIKeyJZADASHLALTDDI-UHFFFAOYSA-N
XLogP4.60
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3,5-Dimethoxyphenyl)-3-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridine
CID 24786010
CID 136387462
CID 136387462
7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine
CID 127047969
2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-benzimidazole
CID 136387443
2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 136387444
6-Methoxy-3,8-Dimethyl-4-(Piperazin-1-Yl)-1h-Pyrazolo[3,4-B]quinoline
CID 46239840
5-(3,5-Dimethoxybenzyl)[1,2,4]triazolo[1,5-C]quinazolin-2-Amine
CID 67042932
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 127045945
N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 127045946
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 127045973
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 127045974
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine
CID 127046432

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine (CID 127047296) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine is CCc1nc(Nc2cc(CCc3cc(OC)cc(OC)c3)[nH]n2)c2ccc(N3CCN(CC)CC3)cc2n1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is JZADASHLALTDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-5-27-30-26-18-22(36-13-11-35(6-2)12-14-36)9-10-25(26)29(31-27)32-28-17-21(33-34-28)8-7-20-15-23(37-3)19-24(16-20)38-4/h9-10,15-19H,5-8,11-14H2,1-4H3,(H2,30,31,32,33,34).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 515.66 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-ethyl-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 127047296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).