[3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone

C19H24F3N7OS — CID 170340313

IUPAC[3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
SMILESCc1nc(NC2CN(C(=O)c3csc(C(F)(F)F)n3)C2)nc2c1NCC(C(C)C)N2C
InChIInChI=1S/C19H24F3N7OS/c1-9(2)13-5-23-14-10(3)24-18(27-15(14)28(13)4)25-11-6-29(7-11)16(30)12-8-31-17(26-12)19(20,21)22/h8-9,11,13,23H,5-7H2,1-4H3,(H,24,25,27)
InChIKeyPPORYTOAFADEFS-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.08
Rot. Bonds4

About [3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone

[3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone (PubChem CID 170340313) has the molecular formula C19H24F3N7OS and a molecular weight of 455.51 g/mol. Its IUPAC name is [3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
PubChem CID170340313
Molecular FormulaC19H24F3N7OS
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name[3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
SMILESCc1nc(NC2CN(C(=O)c3csc(C(F)(F)F)n3)C2)nc2c1NCC(C(C)C)N2C
InChIInChI=1S/C19H24F3N7OS/c1-9(2)13-5-23-14-10(3)24-18(27-15(14)28(13)4)25-11-6-29(7-11)16(30)12-8-31-17(26-12)19(20,21)22/h8-9,11,13,23H,5-7H2,1-4H3,(H,24,25,27)
InChIKeyPPORYTOAFADEFS-UHFFFAOYSA-N
XLogP3.08
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone (CID 170340313) is [3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone is Cc1nc(NC2CN(C(=O)c3csc(C(F)(F)F)n3)C2)nc2c1NCC(C(C)C)N2C.
What is the InChIKey of [3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is PPORYTOAFADEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7OS/c1-9(2)13-5-23-14-10(3)24-18(27-15(14)28(13)4)25-11-6-29(7-11)16(30)12-8-31-17(26-12)19(20,21)22/h8-9,11,13,23H,5-7H2,1-4H3,(H,24,25,27).
What are the key properties of [3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone?
[3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 455.51 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(7S)-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 170340313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).