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

C18H22ClN7O2S — CID 146194475

IUPAC(7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)c3csc(Cl)n3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C18H22ClN7O2S/c1-8(2)13-15(27)23-12-9(3)20-18(24-14(12)25(13)4)21-10-5-26(6-10)16(28)11-7-29-17(19)22-11/h7-8,10,13H,5-6H2,1-4H3,(H,23,27)(H,20,21,24)
InChIKeyQAQVGQURUXRHIR-UHFFFAOYSA-N
MW435.94 g/mol
LogP2.24
Rot. Bonds4

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

(7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146194475) has the molecular formula C18H22ClN7O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is (7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID146194475
Molecular FormulaC18H22ClN7O2S
Molecular Weight435.94 g/mol
Exact Mass435.12
IUPAC Name(7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)c3csc(Cl)n3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C18H22ClN7O2S/c1-8(2)13-15(27)23-12-9(3)20-18(24-14(12)25(13)4)21-10-5-26(6-10)16(28)11-7-29-17(19)22-11/h7-8,10,13H,5-6H2,1-4H3,(H,23,27)(H,20,21,24)
InChIKeyQAQVGQURUXRHIR-UHFFFAOYSA-N
XLogP2.24
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)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-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146194475) is (7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)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-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NC2CN(C(=O)c3csc(Cl)n3)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of (7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is QAQVGQURUXRHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O2S/c1-8(2)13-15(27)23-12-9(3)20-18(24-14(12)25(13)4)21-10-5-26(6-10)16(28)11-7-29-17(19)22-11/h7-8,10,13H,5-6H2,1-4H3,(H,23,27)(H,20,21,24).
What are the key properties of (7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 435.94 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-(2-chloro-1,3-thiazole-4-carbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).