1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

C30H30F2N6O2 — CID 67476229

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCN(C)CCCN(C)c1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C30H30F2N6O2/c1-36(2)14-5-15-37(3)28-11-13-34-27-10-8-21(16-23(27)28)6-4-12-35-29(39)24-18-33-20-38(30(24)40)19-22-7-9-25(31)26(32)17-22/h7-11,13,16-18,20H,5,12,14-15,19H2,1-3H3,(H,35,39)
InChIKeySWWNXLWTVZDQDZ-UHFFFAOYSA-N
MW544.61 g/mol
LogP3.29
Rot. Bonds9

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476229) has the molecular formula C30H30F2N6O2 and a molecular weight of 544.61 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476229
Molecular FormulaC30H30F2N6O2
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCN(C)CCCN(C)c1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C30H30F2N6O2/c1-36(2)14-5-15-37(3)28-11-13-34-27-10-8-21(16-23(27)28)6-4-12-35-29(39)24-18-33-20-38(30(24)40)19-22-7-9-25(31)26(32)17-22/h7-11,13,16-18,20H,5,12,14-15,19H2,1-3H3,(H,35,39)
InChIKeySWWNXLWTVZDQDZ-UHFFFAOYSA-N
XLogP3.29
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476229) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CN(C)CCCN(C)c1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is SWWNXLWTVZDQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O2/c1-36(2)14-5-15-37(3)28-11-13-34-27-10-8-21(16-23(27)28)6-4-12-35-29(39)24-18-33-20-38(30(24)40)19-22-7-9-25(31)26(32)17-22/h7-11,13,16-18,20H,5,12,14-15,19H2,1-3H3,(H,35,39).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).