(7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one

C22H25F4N5O3 — CID 153355825

IUPAC(7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
SMILESCc1nc(NCC2CC(Oc3ccc(OC(F)(F)F)c(F)c3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C22H25F4N5O3/c1-11-18-19(30(3)12(2)20(32)31(18)4)29-21(28-11)27-10-13-7-15(8-13)33-14-5-6-17(16(23)9-14)34-22(24,25)26/h5-6,9,12-13,15H,7-8,10H2,1-4H3,(H,27,28,29)/t12-,13?,15?/m0/s1
InChIKeyNNUAWFFMRLHCMO-OPFPJEHXSA-N
MW483.47 g/mol
LogP3.89
Rot. Bonds6

About (7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one

(7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one (PubChem CID 153355825) has the molecular formula C22H25F4N5O3 and a molecular weight of 483.47 g/mol. Its IUPAC name is (7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
PubChem CID153355825
Molecular FormulaC22H25F4N5O3
Molecular Weight483.47 g/mol
Exact Mass483.19
IUPAC Name(7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
SMILESCc1nc(NCC2CC(Oc3ccc(OC(F)(F)F)c(F)c3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C22H25F4N5O3/c1-11-18-19(30(3)12(2)20(32)31(18)4)29-21(28-11)27-10-13-7-15(8-13)33-14-5-6-17(16(23)9-14)34-22(24,25)26/h5-6,9,12-13,15H,7-8,10H2,1-4H3,(H,27,28,29)/t12-,13?,15?/m0/s1
InChIKeyNNUAWFFMRLHCMO-OPFPJEHXSA-N
XLogP3.89
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
The IUPAC name of (7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one (CID 153355825) is (7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one.
What is the SMILES notation for (7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
The canonical SMILES for (7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one is Cc1nc(NCC2CC(Oc3ccc(OC(F)(F)F)c(F)c3)C2)nc2c1N(C)C(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
The InChIKey is NNUAWFFMRLHCMO-OPFPJEHXSA-N. The full InChI is InChI=1S/C22H25F4N5O3/c1-11-18-19(30(3)12(2)20(32)31(18)4)29-21(28-11)27-10-13-7-15(8-13)33-14-5-6-17(16(23)9-14)34-22(24,25)26/h5-6,9,12-13,15H,7-8,10H2,1-4H3,(H,27,28,29)/t12-,13?,15?/m0/s1.
What are the key properties of (7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
(7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one has a molecular weight of 483.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one is sourced from PubChem (CID 153355825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).