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

C27H33N7O2 — CID 127046432

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cc(N5CCC(N(C)C)C5)ccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C27H33N7O2/c1-33(2)21-9-10-34(16-21)20-7-8-24-25(14-20)28-17-29-27(24)30-26-13-19(31-32-26)6-5-18-11-22(35-3)15-23(12-18)36-4/h7-8,11-15,17,21H,5-6,9-10,16H2,1-4H3,(H2,28,29,30,31,32)
InChIKeyWUVQIQJXCQHNME-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.04
Rot. Bonds9

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

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine (PubChem CID 127046432) 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-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine
PubChem CID127046432
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cc(N5CCC(N(C)C)C5)ccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C27H33N7O2/c1-33(2)21-9-10-34(16-21)20-7-8-24-25(14-20)28-17-29-27(24)30-26-13-19(31-32-26)6-5-18-11-22(35-3)15-23(12-18)36-4/h7-8,11-15,17,21H,5-6,9-10,16H2,1-4H3,(H2,28,29,30,31,32)
InChIKeyWUVQIQJXCQHNME-UHFFFAOYSA-N
XLogP4.04
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
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-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine (CID 127046432) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine is COc1cc(CCc2cc(Nc3ncnc4cc(N5CCC(N(C)C)C5)ccc34)n[nH]2)cc(OC)c1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine?
The InChIKey is WUVQIQJXCQHNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-33(2)21-9-10-34(16-21)20-7-8-24-25(14-20)28-17-29-27(24)30-26-13-19(31-32-26)6-5-18-11-22(35-3)15-23(12-18)36-4/h7-8,11-15,17,21H,5-6,9-10,16H2,1-4H3,(H2,28,29,30,31,32).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine has a molecular weight of 487.61 g/mol, XLogP of 4.04, 9 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-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine is sourced from PubChem (CID 127046432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).