1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

C27H23F2N7O2 — CID 67476292

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCN1CC(Nc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1
InChIInChI=1S/C27H23F2N7O2/c1-35-13-19(14-35)34-25-20-9-17(5-7-24(20)32-15-33-25)3-2-8-31-26(37)21-11-30-16-36(27(21)38)12-18-4-6-22(28)23(29)10-18/h4-7,9-11,15-16,19H,8,12-14H2,1H3,(H,31,37)(H,32,33,34)
InChIKeyYXDAHVKJOFQJQJ-UHFFFAOYSA-N
MW515.52 g/mol
LogP2.02
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476292) has the molecular formula C27H23F2N7O2 and a molecular weight of 515.52 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476292
Molecular FormulaC27H23F2N7O2
Molecular Weight515.52 g/mol
Exact Mass515.19
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCN1CC(Nc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1
InChIInChI=1S/C27H23F2N7O2/c1-35-13-19(14-35)34-25-20-9-17(5-7-24(20)32-15-33-25)3-2-8-31-26(37)21-11-30-16-36(27(21)38)12-18-4-6-22(28)23(29)10-18/h4-7,9-11,15-16,19H,8,12-14H2,1H3,(H,31,37)(H,32,33,34)
InChIKeyYXDAHVKJOFQJQJ-UHFFFAOYSA-N
XLogP2.02
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476292) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CN1CC(Nc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is YXDAHVKJOFQJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c1-35-13-19(14-35)34-25-20-9-17(5-7-24(20)32-15-33-25)3-2-8-31-26(37)21-11-30-16-36(27(21)38)12-18-4-6-22(28)23(29)10-18/h4-7,9-11,15-16,19H,8,12-14H2,1H3,(H,31,37)(H,32,33,34).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylazetidin-3-yl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).