(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one

C21H27F3N6O2 — CID 146194491

IUPAC(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)C34CC(C(F)(F)F)(C3)C4)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C21H27F3N6O2/c1-10(2)14-16(31)27-13-11(3)25-18(28-15(13)29(14)4)26-12-5-30(6-12)17(32)19-7-20(8-19,9-19)21(22,23)24/h10,12,14H,5-9H2,1-4H3,(H,27,31)(H,25,26,28)
InChIKeyRHMPPNVKTFMMLU-UHFFFAOYSA-N
MW452.48 g/mol
LogP2.55
Rot. Bonds4

About (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194491) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194491
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)C34CC(C(F)(F)F)(C3)C4)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C21H27F3N6O2/c1-10(2)14-16(31)27-13-11(3)25-18(28-15(13)29(14)4)26-12-5-30(6-12)17(32)19-7-20(8-19,9-19)21(22,23)24/h10,12,14H,5-9H2,1-4H3,(H,27,31)(H,25,26,28)
InChIKeyRHMPPNVKTFMMLU-UHFFFAOYSA-N
XLogP2.55
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]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-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one (CID 146194491) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CN(C(=O)C34CC(C(F)(F)F)(C3)C4)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is RHMPPNVKTFMMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c1-10(2)14-16(31)27-13-11(3)25-18(28-15(13)29(14)4)26-12-5-30(6-12)17(32)19-7-20(8-19,9-19)21(22,23)24/h10,12,14H,5-9H2,1-4H3,(H,27,31)(H,25,26,28).
What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 452.48 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).