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

C21H29N7O2S — CID 146194202

IUPAC(7S)-2-[[1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(CC(=O)N2CC(Nc3nc(C)c4c(n3)N(C)C(C(C)C)C(=O)N4)C2)c(C)s1
InChIInChI=1S/C21H29N7O2S/c1-10(2)18-20(30)25-17-11(3)22-21(26-19(17)27(18)6)24-14-8-28(9-14)16(29)7-15-12(4)31-13(5)23-15/h10,14,18H,7-9H2,1-6H3,(H,25,30)(H,22,24,26)
InChIKeyKLGNISJJMMTCLA-UHFFFAOYSA-N
MW443.58 g/mol
LogP2.14
Rot. Bonds5

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

(7S)-2-[[1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146194202) has the molecular formula C21H29N7O2S and a molecular weight of 443.58 g/mol. Its IUPAC name is (7S)-2-[[1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)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-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID146194202
Molecular FormulaC21H29N7O2S
Molecular Weight443.58 g/mol
Exact Mass443.21
IUPAC Name(7S)-2-[[1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(CC(=O)N2CC(Nc3nc(C)c4c(n3)N(C)C(C(C)C)C(=O)N4)C2)c(C)s1
InChIInChI=1S/C21H29N7O2S/c1-10(2)18-20(30)25-17-11(3)22-21(26-19(17)27(18)6)24-14-8-28(9-14)16(29)7-15-12(4)31-13(5)23-15/h10,14,18H,7-9H2,1-6H3,(H,25,30)(H,22,24,26)
InChIKeyKLGNISJJMMTCLA-UHFFFAOYSA-N
XLogP2.14
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-2-[[1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]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-[2-(2,5-dimethyl-1,3-thiazol-4-yl)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-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146194202) is (7S)-2-[[1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)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-(2,5-dimethyl-1,3-thiazol-4-yl)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-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(CC(=O)N2CC(Nc3nc(C)c4c(n3)N(C)C(C(C)C)C(=O)N4)C2)c(C)s1.
What is the InChIKey of (7S)-2-[[1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is KLGNISJJMMTCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2S/c1-10(2)18-20(30)25-17-11(3)22-21(26-19(17)27(18)6)24-14-8-28(9-14)16(29)7-15-12(4)31-13(5)23-15/h10,14,18H,7-9H2,1-6H3,(H,25,30)(H,22,24,26).
What are the key properties of (7S)-2-[[1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 443.58 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).