[2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone

C16H15F2N5O — CID 162424712

IUPAC[2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESNc1ccnc(N2Cc3ccc(C(=O)N4CC(F)(F)C4)cc3C2)n1
InChIInChI=1S/C16H15F2N5O/c17-16(18)8-23(9-16)14(24)10-1-2-11-6-22(7-12(11)5-10)15-20-4-3-13(19)21-15/h1-5H,6-9H2,(H2,19,20,21)
InChIKeyAYIGRWLCMBXXRE-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.67
Rot. Bonds2

About [2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone

[2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 162424712) has the molecular formula C16H15F2N5O and a molecular weight of 331.33 g/mol. Its IUPAC name is [2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID162424712
Molecular FormulaC16H15F2N5O
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESNc1ccnc(N2Cc3ccc(C(=O)N4CC(F)(F)C4)cc3C2)n1
InChIInChI=1S/C16H15F2N5O/c17-16(18)8-23(9-16)14(24)10-1-2-11-6-22(7-12(11)5-10)15-20-4-3-13(19)21-15/h1-5H,6-9H2,(H2,19,20,21)
InChIKeyAYIGRWLCMBXXRE-UHFFFAOYSA-N
XLogP1.67
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone with MolForge

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Related Compounds

(4-amino-3,5-difluorophenyl)-(3,3-difluoroazetidin-1-yl)methanone
CID 172647132
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-4-amine
CID 116796836
(4R)-1-(4-aminopyrimidin-2-yl)-3,3-difluoro-4-methylpiperidin-4-ol
CID 156538363
(3,3-difluoroazetidin-1-yl)-(3-fluoro-4-propan-2-ylphenyl)methanone
CID 153498765
2-[(3S)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine
CID 156550418
[4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
CID 131945064
(2-amino-4-pyridinyl)-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone
CID 154852886
(3,3-difluoroazetidin-1-yl)-(4-ethyl-3-methoxyphenyl)methanone
CID 166828507
(3,3-difluoroazetidin-1-yl)-(6-propan-2-yl-3-pyridinyl)methanone
CID 153498731
(4R)-1-(4-aminopyrimidin-2-yl)-3-fluoro-4-methylpiperidin-4-ol
CID 129271149
(3R,4S)-1-(4-aminopyrimidin-2-yl)-3-fluoro-4-methylpiperidin-4-ol
CID 90176650
(3,3-difluoroazetidin-1-yl)-(6-methoxy-3-pyridinyl)methanone
CID 122269367

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 162424712) is [2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone is Nc1ccnc(N2Cc3ccc(C(=O)N4CC(F)(F)C4)cc3C2)n1.
What is the InChIKey of [2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is AYIGRWLCMBXXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O/c17-16(18)8-23(9-16)14(24)10-1-2-11-6-22(7-12(11)5-10)15-20-4-3-13(19)21-15/h1-5H,6-9H2,(H2,19,20,21).
What are the key properties of [2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 331.33 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 162424712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).