3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

C25H21ClF2N6O2 — CID 71274075

IUPAC3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nc(N)ncc1C(=O)N1CC(F)(F)C1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H21ClF2N6O2/c1-14(31-21-17(11-30-24(29)32-21)22(35)33-12-25(27,28)13-33)19-10-15-6-5-9-18(26)20(15)23(36)34(19)16-7-3-2-4-8-16/h2-11,14H,12-13H2,1H3,(H3,29,30,31,32)/t14-/m0/s1
InChIKeyRNJCMLNABVBYSH-AWEZNQCLSA-N
MW510.93 g/mol
LogP4.28
Rot. Bonds5

About 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 71274075) has the molecular formula C25H21ClF2N6O2 and a molecular weight of 510.93 g/mol. Its IUPAC name is 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID71274075
Molecular FormulaC25H21ClF2N6O2
Molecular Weight510.93 g/mol
Exact Mass510.14
IUPAC Name3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nc(N)ncc1C(=O)N1CC(F)(F)C1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H21ClF2N6O2/c1-14(31-21-17(11-30-24(29)32-21)22(35)33-12-25(27,28)13-33)19-10-15-6-5-9-18(26)20(15)23(36)34(19)16-7-3-2-4-8-16/h2-11,14H,12-13H2,1H3,(H3,29,30,31,32)/t14-/m0/s1
InChIKeyRNJCMLNABVBYSH-AWEZNQCLSA-N
XLogP4.28
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.93
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (CID 71274075) is 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is C[C@H](Nc1nc(N)ncc1C(=O)N1CC(F)(F)C1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is RNJCMLNABVBYSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21ClF2N6O2/c1-14(31-21-17(11-30-24(29)32-21)22(35)33-12-25(27,28)13-33)19-10-15-6-5-9-18(26)20(15)23(36)34(19)16-7-3-2-4-8-16/h2-11,14H,12-13H2,1H3,(H3,29,30,31,32)/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 510.93 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71274075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).