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

C25H28N6O3 — CID 127047232

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cc(N5CCOCC5)ccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C25H28N6O3/c1-32-20-11-17(12-21(15-20)33-2)3-4-18-13-24(30-29-18)28-25-22-6-5-19(14-23(22)26-16-27-25)31-7-9-34-10-8-31/h5-6,11-16H,3-4,7-10H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyXWPFWXQISUCYHZ-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.74
Rot. Bonds8

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

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine (PubChem CID 127047232) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine
PubChem CID127047232
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cc(N5CCOCC5)ccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C25H28N6O3/c1-32-20-11-17(12-21(15-20)33-2)3-4-18-13-24(30-29-18)28-25-22-6-5-19(14-23(22)26-16-27-25)31-7-9-34-10-8-31/h5-6,11-16H,3-4,7-10H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyXWPFWXQISUCYHZ-UHFFFAOYSA-N
XLogP3.74
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.74
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-morpholin-4-ylquinazolin-4-amine?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine (CID 127047232) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine is COc1cc(CCc2cc(Nc3ncnc4cc(N5CCOCC5)ccc34)n[nH]2)cc(OC)c1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine?
The InChIKey is XWPFWXQISUCYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-32-20-11-17(12-21(15-20)33-2)3-4-18-13-24(30-29-18)28-25-22-6-5-19(14-23(22)26-16-27-25)31-7-9-34-10-8-31/h5-6,11-16H,3-4,7-10H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-morpholin-4-ylquinazolin-4-amine has a molecular weight of 460.54 g/mol, XLogP of 3.74, 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-morpholin-4-ylquinazolin-4-amine is sourced from PubChem (CID 127047232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).