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

C26H31N7O2 — CID 127045973

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cc(N5CCN(C)CC5)ccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C26H31N7O2/c1-32-8-10-33(11-9-32)20-6-7-23-24(15-20)27-17-28-26(23)29-25-14-19(30-31-25)5-4-18-12-21(34-2)16-22(13-18)35-3/h6-7,12-17H,4-5,8-11H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyWANODAHZPQNIHV-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.65
Rot. Bonds8

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

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 127045973) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine
PubChem CID127045973
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cc(N5CCN(C)CC5)ccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C26H31N7O2/c1-32-8-10-33(11-9-32)20-6-7-23-24(15-20)27-17-28-26(23)29-25-14-19(30-31-25)5-4-18-12-21(34-2)16-22(13-18)35-3/h6-7,12-17H,4-5,8-11H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyWANODAHZPQNIHV-UHFFFAOYSA-N
XLogP3.65
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine (CID 127045973) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine is COc1cc(CCc2cc(Nc3ncnc4cc(N5CCN(C)CC5)ccc34)n[nH]2)cc(OC)c1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is WANODAHZPQNIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-32-8-10-33(11-9-32)20-6-7-23-24(15-20)27-17-28-26(23)29-25-14-19(30-31-25)5-4-18-12-21(34-2)16-22(13-18)35-3/h6-7,12-17H,4-5,8-11H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 473.58 g/mol, XLogP of 3.65, 8 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]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 127045973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).