[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone

C16H19F3N6O2 — CID 164552880

IUPAC[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CC(OC(F)(F)F)C2)nc(NCCc2cn[nH]c2)c1C
InChIInChI=1S/C16H19F3N6O2/c1-9-10(2)23-14(15(26)25-7-12(8-25)27-16(17,18)19)24-13(9)20-4-3-11-5-21-22-6-11/h5-6,12H,3-4,7-8H2,1-2H3,(H,21,22)(H,20,23,24)
InChIKeySEFUKVRMVSDYPT-UHFFFAOYSA-N
MW384.36 g/mol
LogP1.83
Rot. Bonds6

About [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone

[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone (PubChem CID 164552880) has the molecular formula C16H19F3N6O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone
PubChem CID164552880
Molecular FormulaC16H19F3N6O2
Molecular Weight384.36 g/mol
Exact Mass384.15
IUPAC Name[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CC(OC(F)(F)F)C2)nc(NCCc2cn[nH]c2)c1C
InChIInChI=1S/C16H19F3N6O2/c1-9-10(2)23-14(15(26)25-7-12(8-25)27-16(17,18)19)24-13(9)20-4-3-11-5-21-22-6-11/h5-6,12H,3-4,7-8H2,1-2H3,(H,21,22)(H,20,23,24)
InChIKeySEFUKVRMVSDYPT-UHFFFAOYSA-N
XLogP1.83
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone;fluorobenzene
CID 164552891
(4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone
CID 164552944
[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-(3-phenylmorpholin-4-yl)methanone
CID 170692829
N-[2-(3-fluoro-4-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552921
N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552975
N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552889
N-[1-(6-fluoro-2-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 170692811
N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164553039
4,5-dimethyl-N-[1-(6-methyl-2-pyridinyl)ethyl]-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552930
N-[(1R)-1-(3-methoxy-2-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552937
5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164553022
1-[6,7-dimethyl-4-(methylamino)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 151827766

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone?
The IUPAC name of [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone (CID 164552880) is [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone.
What is the SMILES notation for [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone?
The canonical SMILES for [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone is Cc1nc(C(=O)N2CC(OC(F)(F)F)C2)nc(NCCc2cn[nH]c2)c1C.
What is the InChIKey of [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone?
The InChIKey is SEFUKVRMVSDYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2/c1-9-10(2)23-14(15(26)25-7-12(8-25)27-16(17,18)19)24-13(9)20-4-3-11-5-21-22-6-11/h5-6,12H,3-4,7-8H2,1-2H3,(H,21,22)(H,20,23,24).
What are the key properties of [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone?
[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone has a molecular weight of 384.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone is sourced from PubChem (CID 164552880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).