1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one

C16H18F2N4O — CID 133366706

IUPAC1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2nc(C(F)F)nc3ccccc23)C1
InChIInChI=1S/C16H18F2N4O/c1-2-13(23)22-8-7-10(9-22)19-15-11-5-3-4-6-12(11)20-16(21-15)14(17)18/h3-6,10,14H,2,7-9H2,1H3,(H,19,20,21)
InChIKeyYMJPUKAIUIGXQG-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.99
Rot. Bonds4

About 1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 133366706) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID133366706
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2nc(C(F)F)nc3ccccc23)C1
InChIInChI=1S/C16H18F2N4O/c1-2-13(23)22-8-7-10(9-22)19-15-11-5-3-4-6-12(11)20-16(21-15)14(17)18/h3-6,10,14H,2,7-9H2,1H3,(H,19,20,21)
InChIKeyYMJPUKAIUIGXQG-UHFFFAOYSA-N
XLogP2.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-propanoylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one
CID 137270751
N-cyclopent-3-en-1-yl-2-(difluoromethyl)quinazolin-4-amine
CID 133362263
2-[2-[[2-(difluoromethyl)quinazolin-4-yl]amino]cyclopentyl]ethanol
CID 133496325
2-(difluoromethyl)-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine
CID 133381147
1-[3-[(8-fluoro-2-methylquinolin-4-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 133369306
2-(difluoromethyl)-N-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]quinazolin-4-amine
CID 95769191
N-(2-cyclopropyloxan-4-yl)-2-(difluoromethyl)quinazolin-4-amine
CID 133473493
[(3S)-3-[(2-phenylquinazolin-4-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 97016537
1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 58896960
N-benzyl-4-[(1-propanoylpyrrolidin-3-yl)amino]pyridine-2-carboxamide
CID 133366514
2-methyl-1-[4-(quinazolin-4-ylamino)piperidin-1-yl]propan-1-one
CID 39165581
1-[3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 133366605

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 133366706) is 1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Nc2nc(C(F)F)nc3ccccc23)C1.
What is the InChIKey of 1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is YMJPUKAIUIGXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-2-13(23)22-8-7-10(9-22)19-15-11-5-3-4-6-12(11)20-16(21-15)14(17)18/h3-6,10,14H,2,7-9H2,1H3,(H,19,20,21).
What are the key properties of 1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 320.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 133366706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).