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

C18H22F3N7O2 — CID 146193982

IUPAC(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(N[C@H]2CO[C@H](Cn3ccc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C18H22F3N7O2/c1-9-14-15(27(3)10(2)16(29)24-14)25-17(22-9)23-11-6-12(30-8-11)7-28-5-4-13(26-28)18(19,20)21/h4-5,10-12H,6-8H2,1-3H3,(H,24,29)(H,22,23,25)/t10-,11+,12-/m0/s1
InChIKeyLQQDLVDHILJPSQ-TUAOUCFPSA-N
MW425.42 g/mol
LogP2.05
Rot. Bonds4

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

(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146193982) has the molecular formula C18H22F3N7O2 and a molecular weight of 425.42 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
PubChem CID146193982
Molecular FormulaC18H22F3N7O2
Molecular Weight425.42 g/mol
Exact Mass425.18
IUPAC Name(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(N[C@H]2CO[C@H](Cn3ccc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C18H22F3N7O2/c1-9-14-15(27(3)10(2)16(29)24-14)25-17(22-9)23-11-6-12(30-8-11)7-28-5-4-13(26-28)18(19,20)21/h4-5,10-12H,6-8H2,1-3H3,(H,24,29)(H,22,23,25)/t10-,11+,12-/m0/s1
InChIKeyLQQDLVDHILJPSQ-TUAOUCFPSA-N
XLogP2.05
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one with MolForge

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Related Compounds

N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-(1H-pyrazol-1-yl)butanamide
CID 70782889
(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one
CID 146194715
(7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146195055
N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine
CID 139319746
(7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146193984
(7S)-7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194039
7-(2-Methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194041
(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194123
(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194124
(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146194194
(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146194197
2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146194199

Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one (CID 146193982) is (7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one is Cc1nc(N[C@H]2CO[C@H](Cn3ccc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is LQQDLVDHILJPSQ-TUAOUCFPSA-N. The full InChI is InChI=1S/C18H22F3N7O2/c1-9-14-15(27(3)10(2)16(29)24-14)25-17(22-9)23-11-6-12(30-8-11)7-28-5-4-13(26-28)18(19,20)21/h4-5,10-12H,6-8H2,1-3H3,(H,24,29)(H,22,23,25)/t10-,11+,12-/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 425.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146193982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).