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

C19H24F3N7O — CID 146194231

IUPAC(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(n3ccc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C19H24F3N7O/c1-9(2)15-17(30)25-14-10(3)23-18(26-16(14)28(15)4)24-11-7-12(8-11)29-6-5-13(27-29)19(20,21)22/h5-6,9,11-12,15H,7-8H2,1-4H3,(H,25,30)(H,23,24,26)/t11?,12?,15-/m0/s1
InChIKeyPTDQVTKLVJXQEU-QOZQQMKHSA-N
MW423.44 g/mol
LogP3.23
Rot. Bonds4

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

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194231) has the molecular formula C19H24F3N7O and a molecular weight of 423.44 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194231
Molecular FormulaC19H24F3N7O
Molecular Weight423.44 g/mol
Exact Mass423.20
IUPAC Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(n3ccc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C19H24F3N7O/c1-9(2)15-17(30)25-14-10(3)23-18(26-16(14)28(15)4)24-11-7-12(8-11)29-6-5-13(27-29)19(20,21)22/h5-6,9,11-12,15H,7-8H2,1-4H3,(H,25,30)(H,23,24,26)/t11?,12?,15-/m0/s1
InChIKeyPTDQVTKLVJXQEU-QOZQQMKHSA-N
XLogP3.23
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146194231) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(n3ccc(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-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is PTDQVTKLVJXQEU-QOZQQMKHSA-N. The full InChI is InChI=1S/C19H24F3N7O/c1-9(2)15-17(30)25-14-10(3)23-18(26-16(14)28(15)4)24-11-7-12(8-11)29-6-5-13(27-29)19(20,21)22/h5-6,9,11-12,15H,7-8H2,1-4H3,(H,25,30)(H,23,24,26)/t11?,12?,15-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 423.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).