(7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one

C21H27FN6O — CID 148501173

IUPAC(7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CC(Nc3ccc(F)cn3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C21H27FN6O/c1-11(2)19-21(29)27-18-12(3)24-17(26-20(18)28(19)4)9-13-7-15(8-13)25-16-6-5-14(22)10-23-16/h5-6,10-11,13,15,19H,7-9H2,1-4H3,(H,23,25)(H,27,29)
InChIKeyMKRGMTXNFVYACG-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.17
Rot. Bonds5

About (7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one

(7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 148501173) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is (7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID148501173
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name(7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CC(Nc3ccc(F)cn3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C21H27FN6O/c1-11(2)19-21(29)27-18-12(3)24-17(26-20(18)28(19)4)9-13-7-15(8-13)25-16-6-5-14(22)10-23-16/h5-6,10-11,13,15,19H,7-9H2,1-4H3,(H,23,25)(H,27,29)
InChIKeyMKRGMTXNFVYACG-UHFFFAOYSA-N
XLogP3.17
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 160841553
(4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate
CID 158013457
(7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 158963060
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194411
(7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane
CID 167602923
(7S)-2-[(1-acetylazetidin-3-yl)methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 148652579
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
CID 167606952
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
CID 159518583
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane;sulfane
CID 160739955
(7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194994
4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146203187
4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146203365

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 148501173) is (7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(CC2CC(Nc3ccc(F)cn3)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of (7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is MKRGMTXNFVYACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-11(2)19-21(29)27-18-12(3)24-17(26-20(18)28(19)4)9-13-7-15(8-13)25-16-6-5-14(22)10-23-16/h5-6,10-11,13,15,19H,7-9H2,1-4H3,(H,23,25)(H,27,29).
What are the key properties of (7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 398.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 148501173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).