N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide

C29H27F2N5O2 — CID 67476343

IUPACN-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide
SMILESCCN(CC)c1ncnc2ccc(C#CCNC(=O)c3cccn(C(C)c4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C29H27F2N5O2/c1-4-35(5-2)27-23-16-20(10-13-26(23)33-18-34-27)8-6-14-32-28(37)22-9-7-15-36(29(22)38)19(3)21-11-12-24(30)25(31)17-21/h7,9-13,15-19H,4-5,14H2,1-3H3,(H,32,37)
InChIKeyJVAOTOSNGXXNRS-UHFFFAOYSA-N
MW515.56 g/mol
LogP4.31
Rot. Bonds7

About N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide

N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide (PubChem CID 67476343) has the molecular formula C29H27F2N5O2 and a molecular weight of 515.56 g/mol. Its IUPAC name is N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide
PubChem CID67476343
Molecular FormulaC29H27F2N5O2
Molecular Weight515.56 g/mol
Exact Mass515.21
IUPAC NameN-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide
SMILESCCN(CC)c1ncnc2ccc(C#CCNC(=O)c3cccn(C(C)c4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C29H27F2N5O2/c1-4-35(5-2)27-23-16-20(10-13-26(23)33-18-34-27)8-6-14-32-28(37)22-9-7-15-36(29(22)38)19(3)21-11-12-24(30)25(31)17-21/h7,9-13,15-19H,4-5,14H2,1-3H3,(H,32,37)
InChIKeyJVAOTOSNGXXNRS-UHFFFAOYSA-N
XLogP4.31
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 23725180
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CID 66763327
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CID 68764898
CID 68764898
CID 24812719
CID 24812719
CID 72705490
CID 72705490
CID 16064151
CID 16064151
CID 16086091
CID 16086091
CID 23725177
CID 23725177
CID 51350806
CID 51350806
CID 66762174
CID 66762174
CID 68764925
CID 68764925
CID 71598536
CID 71598536

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide (CID 67476343) is N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide is CCN(CC)c1ncnc2ccc(C#CCNC(=O)c3cccn(C(C)c4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide?
The InChIKey is JVAOTOSNGXXNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O2/c1-4-35(5-2)27-23-16-20(10-13-26(23)33-18-34-27)8-6-14-32-28(37)22-9-7-15-36(29(22)38)19(3)21-11-12-24(30)25(31)17-21/h7,9-13,15-19H,4-5,14H2,1-3H3,(H,32,37).
What are the key properties of N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide?
N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide has a molecular weight of 515.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67476343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).