N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid

C38H39F3N8O6 — CID 175450659

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccn5)c4=O)cc3)c3c(N)ncnc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H38N8O4.C2HF3O2/c1-21(2)34(46)42-15-12-23(13-16-42)25-17-27(31-29(18-25)39-20-40-32(31)37)24-8-10-26(11-9-24)41-33(45)28-19-43(22(3)4)36(48)44(35(28)47)30-7-5-6-14-38-30;3-2(4,5)1(6)7/h5-11,14,17-23H,12-13,15-16H2,1-4H3,(H,41,45)(H2,37,39,40);(H,6,7)
InChIKeyFQCGGHPMVPMFQM-UHFFFAOYSA-N
MW760.77 g/mol
LogP5.42
Rot. Bonds7

About N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175450659) has the molecular formula C38H39F3N8O6 and a molecular weight of 760.77 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175450659
Molecular FormulaC38H39F3N8O6
Molecular Weight760.77 g/mol
Exact Mass760.29
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccn5)c4=O)cc3)c3c(N)ncnc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H38N8O4.C2HF3O2/c1-21(2)34(46)42-15-12-23(13-16-42)25-17-27(31-29(18-25)39-20-40-32(31)37)24-8-10-26(11-9-24)41-33(45)28-19-43(22(3)4)36(48)44(35(28)47)30-7-5-6-14-38-30;3-2(4,5)1(6)7/h5-11,14,17-23H,12-13,15-16H2,1-4H3,(H,41,45)(H2,37,39,40);(H,6,7)
InChIKeyFQCGGHPMVPMFQM-UHFFFAOYSA-N
XLogP5.42
TPSA195.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.77
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 175450659) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccn5)c4=O)cc3)c3c(N)ncnc3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FQCGGHPMVPMFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O4.C2HF3O2/c1-21(2)34(46)42-15-12-23(13-16-42)25-17-27(31-29(18-25)39-20-40-32(31)37)24-8-10-26(11-9-24)41-33(45)28-19-43(22(3)4)36(48)44(35(28)47)30-7-5-6-14-38-30;3-2(4,5)1(6)7/h5-11,14,17-23H,12-13,15-16H2,1-4H3,(H,41,45)(H2,37,39,40);(H,6,7).
What are the key properties of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 760.77 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175450659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).