N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine

C28H34FN7 — CID 22031303

IUPACN,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine
SMILESCCN(CC)CCCN1CCN(c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C28H34FN7/c1-3-34(4-2)12-5-13-35-14-16-36(17-15-35)28-24-18-22(8-11-26(24)30-20-31-28)25-19-32-33-27(25)21-6-9-23(29)10-7-21/h6-11,18-20H,3-5,12-17H2,1-2H3,(H,32,33)
InChIKeyOTOYXYHOLRNWTB-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.68
Rot. Bonds9

About N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine

N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine (PubChem CID 22031303) has the molecular formula C28H34FN7 and a molecular weight of 487.63 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine
PubChem CID22031303
Molecular FormulaC28H34FN7
Molecular Weight487.63 g/mol
Exact Mass487.29
IUPAC NameN,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine
SMILESCCN(CC)CCCN1CCN(c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C28H34FN7/c1-3-34(4-2)12-5-13-35-14-16-36(17-15-35)28-24-18-22(8-11-26(24)30-20-31-28)25-19-32-33-27(25)21-6-9-23(29)10-7-21/h6-11,18-20H,3-5,12-17H2,1-2H3,(H,32,33)
InChIKeyOTOYXYHOLRNWTB-UHFFFAOYSA-N
XLogP4.68
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine (CID 22031303) is N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine is CCN(CC)CCCN1CCN(c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine?
The InChIKey is OTOYXYHOLRNWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7/c1-3-34(4-2)12-5-13-35-14-16-36(17-15-35)28-24-18-22(8-11-26(24)30-20-31-28)25-19-32-33-27(25)21-6-9-23(29)10-7-21/h6-11,18-20H,3-5,12-17H2,1-2H3,(H,32,33).
What are the key properties of N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine?
N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine has a molecular weight of 487.63 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 22031303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).