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

C20H25F3N8O — CID 146193933

IUPAC(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Nc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C20H25F3N8O/c1-9(2)16-18(32)29-15-10(3)26-19(30-17(15)31(16)4)28-12-5-11(6-12)27-14-8-24-13(7-25-14)20(21,22)23/h7-9,11-12,16H,5-6H2,1-4H3,(H,25,27)(H,29,32)(H,26,28,30)/t11?,12?,16-/m0/s1
InChIKeyVCXDNKZKRYUPSP-PPUFBPAQSA-N
MW450.47 g/mol
LogP3.06
Rot. Bonds5

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

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146193933) has the molecular formula C20H25F3N8O and a molecular weight of 450.47 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146193933
Molecular FormulaC20H25F3N8O
Molecular Weight450.47 g/mol
Exact Mass450.21
IUPAC Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Nc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C20H25F3N8O/c1-9(2)16-18(32)29-15-10(3)26-19(30-17(15)31(16)4)28-12-5-11(6-12)27-14-8-24-13(7-25-14)20(21,22)23/h7-9,11-12,16H,5-6H2,1-4H3,(H,25,27)(H,29,32)(H,26,28,30)/t11?,12?,16-/m0/s1
InChIKeyVCXDNKZKRYUPSP-PPUFBPAQSA-N
XLogP3.06
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (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) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(Nc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is VCXDNKZKRYUPSP-PPUFBPAQSA-N. The full InChI is InChI=1S/C20H25F3N8O/c1-9(2)16-18(32)29-15-10(3)26-19(30-17(15)31(16)4)28-12-5-11(6-12)27-14-8-24-13(7-25-14)20(21,22)23/h7-9,11-12,16H,5-6H2,1-4H3,(H,25,27)(H,29,32)(H,26,28,30)/t11?,12?,16-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 450.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146193933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).