4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

C22H25F3N8O — CID 146195261

IUPAC4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(CCCc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)C(C)N2C
InChIInChI=1S/C22H25F3N8O/c1-13-18-19(32(3)14(2)20(34)30-18)31-21(29-13)27-10-16-11-28-33(12-16)8-4-5-15-6-7-17(26-9-15)22(23,24)25/h6-7,9,11-12,14H,4-5,8,10H2,1-3H3,(H,30,34)(H,27,29,31)
InChIKeyNRXHPPIXVZJYCW-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.42
Rot. Bonds7

About 4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146195261) has the molecular formula C22H25F3N8O and a molecular weight of 474.49 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID146195261
Molecular FormulaC22H25F3N8O
Molecular Weight474.49 g/mol
Exact Mass474.21
IUPAC Name4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(CCCc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)C(C)N2C
InChIInChI=1S/C22H25F3N8O/c1-13-18-19(32(3)14(2)20(34)30-18)31-21(29-13)27-10-16-11-28-33(12-16)8-4-5-15-6-7-17(26-9-15)22(23,24)25/h6-7,9,11-12,14H,4-5,8,10H2,1-3H3,(H,30,34)(H,27,29,31)
InChIKeyNRXHPPIXVZJYCW-UHFFFAOYSA-N
XLogP3.42
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
methanethiol;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153355446
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281
(7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
CID 147595273
(7S)-7,8-dimethyl-4-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194132
(7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane
CID 161040864
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
7-cyclobutyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146202451
(7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
CID 162163313
(7S)-4,8-dimethyl-7-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194285
(7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146203263
(7S)-7-ethyl-4,8-dimethyl-2-[[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146203203

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of 4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 146195261) is 4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(CCCc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)C(C)N2C.
What is the InChIKey of 4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is NRXHPPIXVZJYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N8O/c1-13-18-19(32(3)14(2)20(34)30-18)31-21(29-13)27-10-16-11-28-33(12-16)8-4-5-15-6-7-17(26-9-15)22(23,24)25/h6-7,9,11-12,14H,4-5,8,10H2,1-3H3,(H,30,34)(H,27,29,31).
What are the key properties of 4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 474.49 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146195261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).