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

C21H20F6N8O — CID 175503681

IUPAC2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)nc2)nc2c1NC(=O)C(C)N2C
InChIInChI=1S/C21H20F6N8O/c1-10-16-17(34(3)11(2)18(36)31-16)32-19(30-10)29-8-12-4-5-13(28-7-12)9-35-15(21(25,26)27)6-14(33-35)20(22,23)24/h4-7,11H,8-9H2,1-3H3,(H,31,36)(H,29,30,32)
InChIKeyMVFAYGKWHJOQMK-UHFFFAOYSA-N
MW514.43 g/mol
LogP3.85
Rot. Bonds5

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

2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (PubChem CID 175503681) has the molecular formula C21H20F6N8O and a molecular weight of 514.43 g/mol. Its IUPAC name is 2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
PubChem CID175503681
Molecular FormulaC21H20F6N8O
Molecular Weight514.43 g/mol
Exact Mass514.17
IUPAC Name2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)nc2)nc2c1NC(=O)C(C)N2C
InChIInChI=1S/C21H20F6N8O/c1-10-16-17(34(3)11(2)18(36)31-16)32-19(30-10)29-8-12-4-5-13(28-7-12)9-35-15(21(25,26)27)6-14(33-35)20(22,23)24/h4-7,11H,8-9H2,1-3H3,(H,31,36)(H,29,30,32)
InChIKeyMVFAYGKWHJOQMK-UHFFFAOYSA-N
XLogP3.85
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 53.85
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)-7,8-dimethyl-4-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194132
4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146195261
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
(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)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]amino]-5,7-dihydropteridin-6-one
CID 146194752
2-[[1-[(6-fluoro-4-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195263
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299
(7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
CID 175601725
4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
CID 146202521
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of 2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (CID 175503681) is 2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)nc2)nc2c1NC(=O)C(C)N2C.
What is the InChIKey of 2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The InChIKey is MVFAYGKWHJOQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N8O/c1-10-16-17(34(3)11(2)18(36)31-16)32-19(30-10)29-8-12-4-5-13(28-7-12)9-35-15(21(25,26)27)6-14(33-35)20(22,23)24/h4-7,11H,8-9H2,1-3H3,(H,31,36)(H,29,30,32).
What are the key properties of 2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one has a molecular weight of 514.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 175503681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).