(7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane

C18H24F5N5OS2 — CID 162080668

IUPAC(7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1nc(NCc2ccc(S(F)(F)(F)(F)F)cc2)nc2c1NC(=O)[C@H](C(C)C)N2C.S
InChIInChI=1S/C18H22F5N5OS.H2S/c1-10(2)15-17(29)26-14-11(3)25-18(27-16(14)28(15)4)24-9-12-5-7-13(8-6-12)30(19,20,21,22)23;/h5-8,10,15H,9H2,1-4H3,(H,26,29)(H,24,25,27);1H2/t15-;/m0./s1
InChIKeyZCHKKSCXCRNKFY-RSAXXLAASA-N
MW485.55 g/mol
LogP5.58
Rot. Bonds5

About (7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane

(7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane (PubChem CID 162080668) has the molecular formula C18H24F5N5OS2 and a molecular weight of 485.55 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
PubChem CID162080668
Molecular FormulaC18H24F5N5OS2
Molecular Weight485.55 g/mol
Exact Mass485.13
IUPAC Name(7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1nc(NCc2ccc(S(F)(F)(F)(F)F)cc2)nc2c1NC(=O)[C@H](C(C)C)N2C.S
InChIInChI=1S/C18H22F5N5OS.H2S/c1-10(2)15-17(29)26-14-11(3)25-18(27-16(14)28(15)4)24-9-12-5-7-13(8-6-12)30(19,20,21,22)23;/h5-8,10,15H,9H2,1-4H3,(H,26,29)(H,24,25,27);1H2/t15-;/m0./s1
InChIKeyZCHKKSCXCRNKFY-RSAXXLAASA-N
XLogP5.58
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The IUPAC name of (7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane (CID 162080668) is (7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane.
What is the SMILES notation for (7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The canonical SMILES for (7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane is Cc1nc(NCc2ccc(S(F)(F)(F)(F)F)cc2)nc2c1NC(=O)[C@H](C(C)C)N2C.S.
What is the InChIKey of (7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The InChIKey is ZCHKKSCXCRNKFY-RSAXXLAASA-N. The full InChI is InChI=1S/C18H22F5N5OS.H2S/c1-10(2)15-17(29)26-14-11(3)25-18(27-16(14)28(15)4)24-9-12-5-7-13(8-6-12)30(19,20,21,22)23;/h5-8,10,15H,9H2,1-4H3,(H,26,29)(H,24,25,27);1H2/t15-;/m0./s1.
What are the key properties of (7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
(7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane has a molecular weight of 485.55 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane is sourced from PubChem (CID 162080668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).