(2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol

C16H17ClF3N5O2 — CID 178126635

IUPAC(2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
SMILESC[C@@H](Nc1cc(-c2ccc(Cl)cn2)ncn1)C(=O)N1CCC1.OC(F)(F)F
InChIInChI=1S/C15H16ClN5O.CHF3O/c1-10(15(22)21-5-2-6-21)20-14-7-13(18-9-19-14)12-4-3-11(16)8-17-12;2-1(3,4)5/h3-4,7-10H,2,5-6H2,1H3,(H,18,19,20);5H/t10-;/m1./s1
InChIKeyZDJHQVZLJPURSZ-HNCPQSOCSA-N
MW403.79 g/mol
LogP2.72
Rot. Bonds4

About (2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol

(2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol (PubChem CID 178126635) has the molecular formula C16H17ClF3N5O2 and a molecular weight of 403.79 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
PubChem CID178126635
Molecular FormulaC16H17ClF3N5O2
Molecular Weight403.79 g/mol
Exact Mass403.10
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
SMILESC[C@@H](Nc1cc(-c2ccc(Cl)cn2)ncn1)C(=O)N1CCC1.OC(F)(F)F
InChIInChI=1S/C15H16ClN5O.CHF3O/c1-10(15(22)21-5-2-6-21)20-14-7-13(18-9-19-14)12-4-3-11(16)8-17-12;2-1(3,4)5/h3-4,7-10H,2,5-6H2,1H3,(H,18,19,20);5H/t10-;/m1./s1
InChIKeyZDJHQVZLJPURSZ-HNCPQSOCSA-N
XLogP2.72
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178127193
(2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol
CID 178126579
(2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one
CID 178126580
2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 112696405
2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]pyridine-4-carboxylic acid
CID 115596229
(2R)-2-[[6-[2-(1-fluorocyclopropyl)ethyl]pyrimidin-4-yl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 178127213
1-piperidin-1-yl-2-(pyridin-2-ylamino)propan-1-one
CID 112551717
1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one
CID 43126506
2-[(2-methylpyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 112695203
4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide
CID 31615982
1-pyrrolidin-1-yl-2-(2,4,5-trifluoroanilino)propan-1-one
CID 62815898
2-(3-fluoro-4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083632

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol (CID 178126635) is (2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol is C[C@@H](Nc1cc(-c2ccc(Cl)cn2)ncn1)C(=O)N1CCC1.OC(F)(F)F.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The InChIKey is ZDJHQVZLJPURSZ-HNCPQSOCSA-N. The full InChI is InChI=1S/C15H16ClN5O.CHF3O/c1-10(15(22)21-5-2-6-21)20-14-7-13(18-9-19-14)12-4-3-11(16)8-17-12;2-1(3,4)5/h3-4,7-10H,2,5-6H2,1H3,(H,18,19,20);5H/t10-;/m1./s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
(2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol has a molecular weight of 403.79 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol is sourced from PubChem (CID 178126635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).