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

C27H33N7O2 — CID 127046443

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cc(N5CCCN(C)CC5)ccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C27H33N7O2/c1-33-9-4-10-34(12-11-33)21-7-8-24-25(16-21)28-18-29-27(24)30-26-15-20(31-32-26)6-5-19-13-22(35-2)17-23(14-19)36-3/h7-8,13-18H,4-6,9-12H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyRUTOEDUMQAHEDL-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.04
Rot. Bonds8

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

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine (PubChem CID 127046443) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
PubChem CID127046443
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cc(N5CCCN(C)CC5)ccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C27H33N7O2/c1-33-9-4-10-34(12-11-33)21-7-8-24-25(16-21)28-18-29-27(24)30-26-15-20(31-32-26)6-5-19-13-22(35-2)17-23(14-19)36-3/h7-8,13-18H,4-6,9-12H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyRUTOEDUMQAHEDL-UHFFFAOYSA-N
XLogP4.04
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.04
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-methyl-1,4-diazepan-1-yl)quinazolin-4-amine?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine (CID 127046443) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine is COc1cc(CCc2cc(Nc3ncnc4cc(N5CCCN(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-methyl-1,4-diazepan-1-yl)quinazolin-4-amine?
The InChIKey is RUTOEDUMQAHEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-33-9-4-10-34(12-11-33)21-7-8-24-25(16-21)28-18-29-27(24)30-26-15-20(31-32-26)6-5-19-13-22(35-2)17-23(14-19)36-3/h7-8,13-18H,4-6,9-12H2,1-3H3,(H2,28,29,30,31,32).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine has a molecular weight of 487.61 g/mol, XLogP of 4.04, 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-methyl-1,4-diazepan-1-yl)quinazolin-4-amine is sourced from PubChem (CID 127046443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).