(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one

C20H27F2N7O2 — CID 146194197

IUPAC(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCOC(C)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(CC4CC(F)(F)C4)c3)nc2N1C
InChIInChI=1S/C20H27F2N7O2/c1-11-15-17(28(3)16(12(2)31-4)18(30)26-15)27-19(25-11)23-7-14-8-24-29(10-14)9-13-5-20(21,22)6-13/h8,10,12-13,16H,5-7,9H2,1-4H3,(H,26,30)(H,23,25,27)/t12?,16-/m0/s1
InChIKeyQFZLVQMCHQAUFE-INSVYWFGSA-N
MW435.48 g/mol
LogP2.43
Rot. Bonds7

About (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 146194197) has the molecular formula C20H27F2N7O2 and a molecular weight of 435.48 g/mol. Its IUPAC name is (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID146194197
Molecular FormulaC20H27F2N7O2
Molecular Weight435.48 g/mol
Exact Mass435.22
IUPAC Name(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCOC(C)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(CC4CC(F)(F)C4)c3)nc2N1C
InChIInChI=1S/C20H27F2N7O2/c1-11-15-17(28(3)16(12(2)31-4)18(30)26-15)27-19(25-11)23-7-14-8-24-29(10-14)9-13-5-20(21,22)6-13/h8,10,12-13,16H,5-7,9H2,1-4H3,(H,26,30)(H,23,25,27)/t12?,16-/m0/s1
InChIKeyQFZLVQMCHQAUFE-INSVYWFGSA-N
XLogP2.43
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 146194197) is (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one is COC(C)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(CC4CC(F)(F)C4)c3)nc2N1C.
What is the InChIKey of (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is QFZLVQMCHQAUFE-INSVYWFGSA-N. The full InChI is InChI=1S/C20H27F2N7O2/c1-11-15-17(28(3)16(12(2)31-4)18(30)26-15)27-19(25-11)23-7-14-8-24-29(10-14)9-13-5-20(21,22)6-13/h8,10,12-13,16H,5-7,9H2,1-4H3,(H,26,30)(H,23,25,27)/t12?,16-/m0/s1.
What are the key properties of (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 435.48 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).