N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine

C25H29N5O5 — CID 127046274

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
SMILESCOCCOc1cc2ncnc(Nc3cc(CCc4cc(OC)cc(OC)c4)[nH]n3)c2cc1OC
InChIInChI=1S/C25H29N5O5/c1-31-7-8-35-23-14-21-20(13-22(23)34-4)25(27-15-26-21)28-24-11-17(29-30-24)6-5-16-9-18(32-2)12-19(10-16)33-3/h9-15H,5-8H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyGZHCITFDEGBVET-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.93
Rot. Bonds12

About N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine (PubChem CID 127046274) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
PubChem CID127046274
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
SMILESCOCCOc1cc2ncnc(Nc3cc(CCc4cc(OC)cc(OC)c4)[nH]n3)c2cc1OC
InChIInChI=1S/C25H29N5O5/c1-31-7-8-35-23-14-21-20(13-22(23)34-4)25(27-15-26-21)28-24-11-17(29-30-24)6-5-16-9-18(32-2)12-19(10-16)33-3/h9-15H,5-8H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyGZHCITFDEGBVET-UHFFFAOYSA-N
XLogP3.93
TPSA112.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine (CID 127046274) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine is COCCOc1cc2ncnc(Nc3cc(CCc4cc(OC)cc(OC)c4)[nH]n3)c2cc1OC.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine?
The InChIKey is GZHCITFDEGBVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-31-7-8-35-23-14-21-20(13-22(23)34-4)25(27-15-26-21)28-24-11-17(29-30-24)6-5-16-9-18(32-2)12-19(10-16)33-3/h9-15H,5-8H2,1-4H3,(H2,26,27,28,29,30).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine has a molecular weight of 479.54 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine is sourced from PubChem (CID 127046274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).