(7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one

C19H21F2N5O2 — CID 146194051

IUPAC(7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Oc3ccc(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C19H21F2N5O2/c1-9-16-17(26(3)10(2)18(27)24-16)25-19(22-9)23-11-6-13(7-11)28-12-4-5-14(20)15(21)8-12/h4-5,8,10-11,13H,6-7H2,1-3H3,(H,24,27)(H,22,23,25)/t10-,11?,13?/m0/s1
InChIKeyUFKTZDYDYPIJDZ-ZBOXLXRLSA-N
MW389.41 g/mol
LogP2.86
Rot. Bonds4

About (7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (PubChem CID 146194051) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is (7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
PubChem CID146194051
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name(7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Oc3ccc(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C19H21F2N5O2/c1-9-16-17(26(3)10(2)18(27)24-16)25-19(22-9)23-11-6-13(7-11)28-12-4-5-14(20)15(21)8-12/h4-5,8,10-11,13H,6-7H2,1-3H3,(H,24,27)(H,22,23,25)/t10-,11?,13?/m0/s1
InChIKeyUFKTZDYDYPIJDZ-ZBOXLXRLSA-N
XLogP2.86
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (CID 146194051) is (7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(Oc3ccc(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The InChIKey is UFKTZDYDYPIJDZ-ZBOXLXRLSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c1-9-16-17(26(3)10(2)18(27)24-16)25-19(22-9)23-11-6-13(7-11)28-12-4-5-14(20)15(21)8-12/h4-5,8,10-11,13H,6-7H2,1-3H3,(H,24,27)(H,22,23,25)/t10-,11?,13?/m0/s1.
What are the key properties of (7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one has a molecular weight of 389.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).