(7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one

C18H22F3N7O — CID 146195055

IUPAC(7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Cn3nccc3C(F)(F)F)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C18H22F3N7O/c1-9-14-15(27(3)10(2)16(29)25-14)26-17(23-9)24-12-6-11(7-12)8-28-13(4-5-22-28)18(19,20)21/h4-5,10-12H,6-8H2,1-3H3,(H,25,29)(H,23,24,26)/t10-,11?,12?/m0/s1
InChIKeyBUVHAXVKOBMPIT-UNXYVOJBSA-N
MW409.42 g/mol
LogP2.67
Rot. Bonds4

About (7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one

(7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146195055) has the molecular formula C18H22F3N7O and a molecular weight of 409.42 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146195055
Molecular FormulaC18H22F3N7O
Molecular Weight409.42 g/mol
Exact Mass409.18
IUPAC Name(7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Cn3nccc3C(F)(F)F)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C18H22F3N7O/c1-9-14-15(27(3)10(2)16(29)25-14)26-17(23-9)24-12-6-11(7-12)8-28-13(4-5-22-28)18(19,20)21/h4-5,10-12H,6-8H2,1-3H3,(H,25,29)(H,23,24,26)/t10-,11?,12?/m0/s1
InChIKeyBUVHAXVKOBMPIT-UNXYVOJBSA-N
XLogP2.67
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[5-bromo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 145900914
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylpropanamide
CID 69081779
N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 69083959
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 76336221
US9932325, Example 25
CID 132244616
N-[3-[[2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 145900909
1-[3-[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one
CID 140943429
US11214565, Example D-140
CID 140943484
(7S)-4,7,8-trimethyl-2-[[1-[[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194438
(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one
CID 146194715
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(4-pyrimidinyl)tetrahydro-1H-pyrrol-3-yl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
CID 91923174
N-(1-ethylpyrazol-4-yl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-4-carboxamide
CID 84587567

Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146195055) is (7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(Cn3nccc3C(F)(F)F)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is BUVHAXVKOBMPIT-UNXYVOJBSA-N. The full InChI is InChI=1S/C18H22F3N7O/c1-9-14-15(27(3)10(2)16(29)25-14)26-17(23-9)24-12-6-11(7-12)8-28-13(4-5-22-28)18(19,20)21/h4-5,10-12H,6-8H2,1-3H3,(H,25,29)(H,23,24,26)/t10-,11?,12?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 409.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146195055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).