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

C20H25F3N8O — CID 146194349

IUPAC(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Nc3nccc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C20H25F3N8O/c1-9(2)15-17(32)29-14-10(3)25-19(30-16(14)31(15)4)27-12-7-11(8-12)26-18-24-6-5-13(28-18)20(21,22)23/h5-6,9,11-12,15H,7-8H2,1-4H3,(H,29,32)(H,24,26,28)(H,25,27,30)/t11?,12?,15-/m0/s1
InChIKeyOXNJOEYFFVHXMO-QOZQQMKHSA-N
MW450.47 g/mol
LogP3.06
Rot. Bonds5

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

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194349) 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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194349
Molecular FormulaC20H25F3N8O
Molecular Weight450.47 g/mol
Exact Mass450.21
IUPAC Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Nc3nccc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C20H25F3N8O/c1-9(2)15-17(32)29-14-10(3)25-19(30-16(14)31(15)4)27-12-7-11(8-12)26-18-24-6-5-13(28-18)20(21,22)23/h5-6,9,11-12,15H,7-8H2,1-4H3,(H,29,32)(H,24,26,28)(H,25,27,30)/t11?,12?,15-/m0/s1
InChIKeyOXNJOEYFFVHXMO-QOZQQMKHSA-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-[[4-(trifluoromethyl)pyrimidin-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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146194349) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[4-(trifluoromethyl)pyrimidin-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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(Nc3nccc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is OXNJOEYFFVHXMO-QOZQQMKHSA-N. The full InChI is InChI=1S/C20H25F3N8O/c1-9(2)15-17(32)29-14-10(3)25-19(30-16(14)31(15)4)27-12-7-11(8-12)26-18-24-6-5-13(28-18)20(21,22)23/h5-6,9,11-12,15H,7-8H2,1-4H3,(H,29,32)(H,24,26,28)(H,25,27,30)/t11?,12?,15-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[4-(trifluoromethyl)pyrimidin-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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).