2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide

C29H29F3N6O3 — CID 138504900

IUPAC2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide
SMILESCc1ccncc1-c1ccc2c(=O)n(-c3ccc(OC(F)(F)F)c(NC(=O)C(C)N4CCN(C)CC4)c3)cnc2c1
InChIInChI=1S/C29H29F3N6O3/c1-18-8-9-33-16-23(18)20-4-6-22-24(14-20)34-17-38(28(22)40)21-5-7-26(41-29(30,31)32)25(15-21)35-27(39)19(2)37-12-10-36(3)11-13-37/h4-9,14-17,19H,10-13H2,1-3H3,(H,35,39)
InChIKeyYPCAAGDBMPCNQT-UHFFFAOYSA-N
MW566.58 g/mol
LogP4.23
Rot. Bonds6

About 2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide

2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide (PubChem CID 138504900) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide
PubChem CID138504900
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide
SMILESCc1ccncc1-c1ccc2c(=O)n(-c3ccc(OC(F)(F)F)c(NC(=O)C(C)N4CCN(C)CC4)c3)cnc2c1
InChIInChI=1S/C29H29F3N6O3/c1-18-8-9-33-16-23(18)20-4-6-22-24(14-20)34-17-38(28(22)40)21-5-7-26(41-29(30,31)32)25(15-21)35-27(39)19(2)37-12-10-36(3)11-13-37/h4-9,14-17,19H,10-13H2,1-3H3,(H,35,39)
InChIKeyYPCAAGDBMPCNQT-UHFFFAOYSA-N
XLogP4.23
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide (CID 138504900) is 2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide is Cc1ccncc1-c1ccc2c(=O)n(-c3ccc(OC(F)(F)F)c(NC(=O)C(C)N4CCN(C)CC4)c3)cnc2c1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is YPCAAGDBMPCNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c1-18-8-9-33-16-23(18)20-4-6-22-24(14-20)34-17-38(28(22)40)21-5-7-26(41-29(30,31)32)25(15-21)35-27(39)19(2)37-12-10-36(3)11-13-37/h4-9,14-17,19H,10-13H2,1-3H3,(H,35,39).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide?
2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 566.58 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 138504900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).