[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

C17H15ClF3N5O — CID 129153070

IUPAC[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESNC1=C(Nc2ncccn2)CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)C1
InChIInChI=1S/C17H15ClF3N5O/c18-14-10(3-1-4-11(14)17(19,20)21)15(27)26-8-5-13(12(22)9-26)25-16-23-6-2-7-24-16/h1-4,6-7H,5,8-9,22H2,(H,23,24,25)
InChIKeyGFGPAYTUJUHURF-UHFFFAOYSA-N
MW397.79 g/mol
LogP3.28
Rot. Bonds3

About [5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 129153070) has the molecular formula C17H15ClF3N5O and a molecular weight of 397.79 g/mol. Its IUPAC name is [5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
PubChem CID129153070
Molecular FormulaC17H15ClF3N5O
Molecular Weight397.79 g/mol
Exact Mass397.09
IUPAC Name[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESNC1=C(Nc2ncccn2)CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)C1
InChIInChI=1S/C17H15ClF3N5O/c18-14-10(3-1-4-11(14)17(19,20)21)15(27)26-8-5-13(12(22)9-26)25-16-23-6-2-7-24-16/h1-4,6-7H,5,8-9,22H2,(H,23,24,25)
InChIKeyGFGPAYTUJUHURF-UHFFFAOYSA-N
XLogP3.28
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-amino-4-[(4-ethylpyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 134547348
[5-amino-4-[(2-methylpyrazol-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153101
[5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone
CID 134547297
(4-anilino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129152906
[5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 134547397
[5-amino-4-(pyridin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone
CID 129152961
(5-amino-4-anilino-3,6-dihydro-2H-pyridin-1-yl)-(2,3-dichlorophenyl)methanone
CID 129153045
[2-chloro-3-(trifluoromethyl)phenyl]-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)methanone
CID 152793936
[5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone
CID 129153235
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methanone
CID 129153076
[2-chloro-3-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 164892562
[5-amino-6-methyl-4-(pyrimidin-5-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 134547343

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (CID 129153070) is [5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is NC1=C(Nc2ncccn2)CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)C1.
What is the InChIKey of [5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is GFGPAYTUJUHURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O/c18-14-10(3-1-4-11(14)17(19,20)21)15(27)26-8-5-13(12(22)9-26)25-16-23-6-2-7-24-16/h1-4,6-7H,5,8-9,22H2,(H,23,24,25).
What are the key properties of [5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 397.79 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 129153070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).