(7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one

C21H30F2N6O2 — CID 146195005

IUPAC(7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)C3CCC(F)(F)CC3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C21H30F2N6O2/c1-11(2)16-18(30)26-15-12(3)24-20(27-17(15)28(16)4)25-14-9-29(10-14)19(31)13-5-7-21(22,23)8-6-13/h11,13-14,16H,5-10H2,1-4H3,(H,26,30)(H,24,25,27)
InChIKeyRMFAZUHGQCIEPV-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.65
Rot. Bonds4

About (7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one

(7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146195005) has the molecular formula C21H30F2N6O2 and a molecular weight of 436.51 g/mol. Its IUPAC name is (7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID146195005
Molecular FormulaC21H30F2N6O2
Molecular Weight436.51 g/mol
Exact Mass436.24
IUPAC Name(7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)C3CCC(F)(F)CC3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C21H30F2N6O2/c1-11(2)16-18(30)26-15-12(3)24-20(27-17(15)28(16)4)25-14-9-29(10-14)19(31)13-5-7-21(22,23)8-6-13/h11,13-14,16H,5-10H2,1-4H3,(H,26,30)(H,24,25,27)
InChIKeyRMFAZUHGQCIEPV-UHFFFAOYSA-N
XLogP2.65
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146195005) is (7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NC2CN(C(=O)C3CCC(F)(F)CC3)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of (7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is RMFAZUHGQCIEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N6O2/c1-11(2)16-18(30)26-15-12(3)24-20(27-17(15)28(16)4)25-14-9-29(10-14)19(31)13-5-7-21(22,23)8-6-13/h11,13-14,16H,5-10H2,1-4H3,(H,26,30)(H,24,25,27).
What are the key properties of (7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 436.51 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146195005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).