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

C22H27F2N5O2 — CID 153355529

IUPAC(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
SMILESCc1nc(NCC2CC(OCc3ccc(F)c(F)c3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C22H27F2N5O2/c1-12-19-20(28(3)13(2)21(30)29(19)4)27-22(26-12)25-10-15-7-16(8-15)31-11-14-5-6-17(23)18(24)9-14/h5-6,9,13,15-16H,7-8,10-11H2,1-4H3,(H,25,26,27)/t13-,15?,16?/m0/s1
InChIKeyNEWDCSPWGIKZIU-JEYLPNPQSA-N
MW431.49 g/mol
LogP3.27
Rot. Bonds6

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

(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one (PubChem CID 153355529) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
PubChem CID153355529
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
SMILESCc1nc(NCC2CC(OCc3ccc(F)c(F)c3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C22H27F2N5O2/c1-12-19-20(28(3)13(2)21(30)29(19)4)27-22(26-12)25-10-15-7-16(8-15)31-11-14-5-6-17(23)18(24)9-14/h5-6,9,13,15-16H,7-8,10-11H2,1-4H3,(H,25,26,27)/t13-,15?,16?/m0/s1
InChIKeyNEWDCSPWGIKZIU-JEYLPNPQSA-N
XLogP3.27
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
The IUPAC name of (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one (CID 153355529) is (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one.
What is the SMILES notation for (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
The canonical SMILES for (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one is Cc1nc(NCC2CC(OCc3ccc(F)c(F)c3)C2)nc2c1N(C)C(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
The InChIKey is NEWDCSPWGIKZIU-JEYLPNPQSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-12-19-20(28(3)13(2)21(30)29(19)4)27-22(26-12)25-10-15-7-16(8-15)31-11-14-5-6-17(23)18(24)9-14/h5-6,9,13,15-16H,7-8,10-11H2,1-4H3,(H,25,26,27)/t13-,15?,16?/m0/s1.
What are the key properties of (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one has a molecular weight of 431.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one is sourced from PubChem (CID 153355529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).