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

C19H23F3N8O — CID 146193938

IUPAC(7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(CNc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C19H23F3N8O/c1-9-15-16(30(3)10(2)17(31)28-15)29-18(26-9)27-12-4-11(5-12)6-24-14-8-23-13(7-25-14)19(20,21)22/h7-8,10-12H,4-6H2,1-3H3,(H,24,25)(H,28,31)(H,26,27,29)/t10-,11?,12?/m0/s1
InChIKeyQDVZGKSREFGAKN-UNXYVOJBSA-N
MW436.44 g/mol
LogP2.67
Rot. Bonds5

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

(7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146193938) has the molecular formula C19H23F3N8O and a molecular weight of 436.44 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146193938
Molecular FormulaC19H23F3N8O
Molecular Weight436.44 g/mol
Exact Mass436.19
IUPAC Name(7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(CNc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C19H23F3N8O/c1-9-15-16(30(3)10(2)17(31)28-15)29-18(26-9)27-12-4-11(5-12)6-24-14-8-23-13(7-25-14)19(20,21)22/h7-8,10-12H,4-6H2,1-3H3,(H,24,25)(H,28,31)(H,26,27,29)/t10-,11?,12?/m0/s1
InChIKeyQDVZGKSREFGAKN-UNXYVOJBSA-N
XLogP2.67
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}pyrazine-2-carboxamide
CID 91892426
(7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146195055
4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one
CID 74767466
4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one
CID 90165346
4-[4-[1-(2-methylpropanimidoyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one
CID 140283886
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146193933
(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146193965
(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146193967
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one
CID 146193969
4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one
CID 146193970
N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide
CID 146194096
N-[3-[(4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl)amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide
CID 146194098

Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146193938) is (7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(CNc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is QDVZGKSREFGAKN-UNXYVOJBSA-N. The full InChI is InChI=1S/C19H23F3N8O/c1-9-15-16(30(3)10(2)17(31)28-15)29-18(26-9)27-12-4-11(5-12)6-24-14-8-23-13(7-25-14)19(20,21)22/h7-8,10-12H,4-6H2,1-3H3,(H,24,25)(H,28,31)(H,26,27,29)/t10-,11?,12?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 436.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146193938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).