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

C20H28F2N6O2 — CID 146193943

IUPAC(7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)CC3CC(F)(F)C3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C20H28F2N6O2/c1-10(2)16-18(30)25-15-11(3)23-19(26-17(15)27(16)4)24-13-8-28(9-13)14(29)5-12-6-20(21,22)7-12/h10,12-13,16H,5-9H2,1-4H3,(H,25,30)(H,23,24,26)/t16-/m0/s1
InChIKeyFCZBODGAXJQALN-INIZCTEOSA-N
MW422.48 g/mol
LogP2.26
Rot. Bonds5

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

(7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146193943) has the molecular formula C20H28F2N6O2 and a molecular weight of 422.48 g/mol. Its IUPAC name is (7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID146193943
Molecular FormulaC20H28F2N6O2
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name(7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)CC3CC(F)(F)C3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C20H28F2N6O2/c1-10(2)16-18(30)25-15-11(3)23-19(26-17(15)27(16)4)24-13-8-28(9-13)14(29)5-12-6-20(21,22)7-12/h10,12-13,16H,5-9H2,1-4H3,(H,25,30)(H,23,24,26)/t16-/m0/s1
InChIKeyFCZBODGAXJQALN-INIZCTEOSA-N
XLogP2.26
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146193943) is (7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]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-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NC2CN(C(=O)CC3CC(F)(F)C3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is FCZBODGAXJQALN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28F2N6O2/c1-10(2)16-18(30)25-15-11(3)23-19(26-17(15)27(16)4)24-13-8-28(9-13)14(29)5-12-6-20(21,22)7-12/h10,12-13,16H,5-9H2,1-4H3,(H,25,30)(H,23,24,26)/t16-/m0/s1.
What are the key properties of (7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 422.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146193943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).