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

C24H27N5O4 — CID 127047354

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine
SMILESCOCCOc1ccc2c(Nc3cc(CCc4cc(OC)cc(OC)c4)[nH]n3)ncnc2c1
InChIInChI=1S/C24H27N5O4/c1-30-8-9-33-18-6-7-21-22(14-18)25-15-26-24(21)27-23-12-17(28-29-23)5-4-16-10-19(31-2)13-20(11-16)32-3/h6-7,10-15H,4-5,8-9H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyPTVBKVUKGVKIDS-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.92
Rot. Bonds11

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

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine (PubChem CID 127047354) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine
PubChem CID127047354
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine
SMILESCOCCOc1ccc2c(Nc3cc(CCc4cc(OC)cc(OC)c4)[nH]n3)ncnc2c1
InChIInChI=1S/C24H27N5O4/c1-30-8-9-33-18-6-7-21-22(14-18)25-15-26-24(21)27-23-12-17(28-29-23)5-4-16-10-19(31-2)13-20(11-16)32-3/h6-7,10-15H,4-5,8-9H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyPTVBKVUKGVKIDS-UHFFFAOYSA-N
XLogP3.92
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-7-(2-methoxyethoxy)quinazolin-4-amine?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine (CID 127047354) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine is COCCOc1ccc2c(Nc3cc(CCc4cc(OC)cc(OC)c4)[nH]n3)ncnc2c1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine?
The InChIKey is PTVBKVUKGVKIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-30-8-9-33-18-6-7-21-22(14-18)25-15-26-24(21)27-23-12-17(28-29-23)5-4-16-10-19(31-2)13-20(11-16)32-3/h6-7,10-15H,4-5,8-9H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine has a molecular weight of 449.51 g/mol, XLogP of 3.92, 11 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-(2-methoxyethoxy)quinazolin-4-amine is sourced from PubChem (CID 127047354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).