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

C19H22F3N7O2S — CID 146194847

IUPAC(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)c3csc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C19H22F3N7O2S/c1-8(2)13-15(30)26-12-9(3)23-18(27-14(12)28(13)4)24-10-5-29(6-10)16(31)11-7-32-17(25-11)19(20,21)22/h7-8,10,13H,5-6H2,1-4H3,(H,26,30)(H,23,24,27)/t13-/m0/s1
InChIKeyYEQBYCMYXHRWMW-ZDUSSCGKSA-N
MW469.49 g/mol
LogP2.61
Rot. Bonds4

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

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194847) has the molecular formula C19H22F3N7O2S and a molecular weight of 469.49 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194847
Molecular FormulaC19H22F3N7O2S
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)c3csc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C19H22F3N7O2S/c1-8(2)13-15(30)26-12-9(3)23-18(27-14(12)28(13)4)24-10-5-29(6-10)16(31)11-7-32-17(25-11)19(20,21)22/h7-8,10,13H,5-6H2,1-4H3,(H,26,30)(H,23,24,27)/t13-/m0/s1
InChIKeyYEQBYCMYXHRWMW-ZDUSSCGKSA-N
XLogP2.61
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one (CID 146194847) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-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-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CN(C(=O)c3csc(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-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is YEQBYCMYXHRWMW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22F3N7O2S/c1-8(2)13-15(30)26-12-9(3)23-18(27-14(12)28(13)4)24-10-5-29(6-10)16(31)11-7-32-17(25-11)19(20,21)22/h7-8,10,13H,5-6H2,1-4H3,(H,26,30)(H,23,24,27)/t13-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 469.49 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 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-[[1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).