4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane

C35H56N6 — CID 162230257

IUPAC4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane
SMILESCC.CC.CC.CC.Cc1nc(N2CCN(C(C)(C)c3c(C)nn(-c4ccccc4)c3C)CC2)c2ccccc2n1
InChIInChI=1S/C27H32N6.4C2H6/c1-19-25(20(2)33(30-19)22-11-7-6-8-12-22)27(4,5)32-17-15-31(16-18-32)26-23-13-9-10-14-24(23)28-21(3)29-26;4*1-2/h6-14H,15-18H2,1-5H3;4*1-2H3
InChIKeyZVIAJAQQQIUHEM-UHFFFAOYSA-N
MW560.88 g/mol
LogP8.90
Rot. Bonds4

About 4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane

4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane (PubChem CID 162230257) has the molecular formula C35H56N6 and a molecular weight of 560.88 g/mol. Its IUPAC name is 4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane.

Molecular Properties

Compound Name4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane
PubChem CID162230257
Molecular FormulaC35H56N6
Molecular Weight560.88 g/mol
Exact Mass560.46
IUPAC Name4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane
SMILESCC.CC.CC.CC.Cc1nc(N2CCN(C(C)(C)c3c(C)nn(-c4ccccc4)c3C)CC2)c2ccccc2n1
InChIInChI=1S/C27H32N6.4C2H6/c1-19-25(20(2)33(30-19)22-11-7-6-8-12-22)27(4,5)32-17-15-31(16-18-32)26-23-13-9-10-14-24(23)28-21(3)29-26;4*1-2/h6-14H,15-18H2,1-5H3;4*1-2H3
InChIKeyZVIAJAQQQIUHEM-UHFFFAOYSA-N
XLogP8.90
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.88
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane?
The IUPAC name of 4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane (CID 162230257) is 4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane.
What is the SMILES notation for 4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane?
The canonical SMILES for 4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane is CC.CC.CC.CC.Cc1nc(N2CCN(C(C)(C)c3c(C)nn(-c4ccccc4)c3C)CC2)c2ccccc2n1.
What is the InChIKey of 4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane?
The InChIKey is ZVIAJAQQQIUHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6.4C2H6/c1-19-25(20(2)33(30-19)22-11-7-6-8-12-22)27(4,5)32-17-15-31(16-18-32)26-23-13-9-10-14-24(23)28-21(3)29-26;4*1-2/h6-14H,15-18H2,1-5H3;4*1-2H3.
What are the key properties of 4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane?
4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane has a molecular weight of 560.88 g/mol, XLogP of 8.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane is sourced from PubChem (CID 162230257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).