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

C18H22F3N7O2 — CID 146194805

IUPAC(7S)-7-(hydroxymethyl)-4,8-dimethyl-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](CO)N2C
InChIInChI=1S/C18H22F3N7O2/c1-9-14-15(27(2)12(8-29)16(30)25-14)26-17(23-9)24-11-5-10(6-11)7-28-13(3-4-22-28)18(19,20)21/h3-4,10-12,29H,5-8H2,1-2H3,(H,25,30)(H,23,24,26)/t10?,11?,12-/m0/s1
InChIKeyKPLNVKDJYAZCRN-MCIGGMRASA-N
MW425.42 g/mol
LogP1.64
Rot. Bonds5

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

(7S)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194805) has the molecular formula C18H22F3N7O2 and a molecular weight of 425.42 g/mol. Its IUPAC name is (7S)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194805
Molecular FormulaC18H22F3N7O2
Molecular Weight425.42 g/mol
Exact Mass425.18
IUPAC Name(7S)-7-(hydroxymethyl)-4,8-dimethyl-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](CO)N2C
InChIInChI=1S/C18H22F3N7O2/c1-9-14-15(27(2)12(8-29)16(30)25-14)26-17(23-9)24-11-5-10(6-11)7-28-13(3-4-22-28)18(19,20)21/h3-4,10-12,29H,5-8H2,1-2H3,(H,25,30)(H,23,24,26)/t10?,11?,12-/m0/s1
InChIKeyKPLNVKDJYAZCRN-MCIGGMRASA-N
XLogP1.64
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

(7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane
CID 161040999
(7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146202621
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 153444500
4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146203365
(7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146202424
(7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194994
(7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 176855005
(7S)-4,7,8-trimethyl-2-[(3-methylcyclobutyl)amino]-5,7-dihydropteridin-6-one
CID 146202390
4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146203187
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194411
(7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194799
(7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146202678

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146194805) is (7S)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-(hydroxymethyl)-4,8-dimethyl-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](CO)N2C.
What is the InChIKey of (7S)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is KPLNVKDJYAZCRN-MCIGGMRASA-N. The full InChI is InChI=1S/C18H22F3N7O2/c1-9-14-15(27(2)12(8-29)16(30)25-14)26-17(23-9)24-11-5-10(6-11)7-28-13(3-4-22-28)18(19,20)21/h3-4,10-12,29H,5-8H2,1-2H3,(H,25,30)(H,23,24,26)/t10?,11?,12-/m0/s1.
What are the key properties of (7S)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 425.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).