7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione

C23H23FN8O4S — CID 130467881

IUPAC7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(O)Nc3csc(-c4cnc(C)c(F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C23H23FN8O4S/c1-11-5-15(29-36-11)8-31-22(34)18-19(30(4)23(31)35)26-10-32(18)13(3)20(33)27-17-9-37-21(28-17)14-6-16(24)12(2)25-7-14/h5-7,9-10,13,20,27,33H,8H2,1-4H3/t13-,20?/m0/s1
InChIKeyHZRXBNAXAHRRRL-SZQRVLIRSA-N
MW526.55 g/mol
LogP2.20
Rot. Bonds7

About 7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione

7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione (PubChem CID 130467881) has the molecular formula C23H23FN8O4S and a molecular weight of 526.55 g/mol. Its IUPAC name is 7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione
PubChem CID130467881
Molecular FormulaC23H23FN8O4S
Molecular Weight526.55 g/mol
Exact Mass526.15
IUPAC Name7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(O)Nc3csc(-c4cnc(C)c(F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C23H23FN8O4S/c1-11-5-15(29-36-11)8-31-22(34)18-19(30(4)23(31)35)26-10-32(18)13(3)20(33)27-17-9-37-21(28-17)14-6-16(24)12(2)25-7-14/h5-7,9-10,13,20,27,33H,8H2,1-4H3/t13-,20?/m0/s1
InChIKeyHZRXBNAXAHRRRL-SZQRVLIRSA-N
XLogP2.20
TPSA145.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione (CID 130467881) is 7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione is Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(O)Nc3csc(-c4cnc(C)c(F)c4)n3)n(C)c2=O)no1.
What is the InChIKey of 7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione?
The InChIKey is HZRXBNAXAHRRRL-SZQRVLIRSA-N. The full InChI is InChI=1S/C23H23FN8O4S/c1-11-5-15(29-36-11)8-31-22(34)18-19(30(4)23(31)35)26-10-32(18)13(3)20(33)27-17-9-37-21(28-17)14-6-16(24)12(2)25-7-14/h5-7,9-10,13,20,27,33H,8H2,1-4H3/t13-,20?/m0/s1.
What are the key properties of 7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione?
7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione has a molecular weight of 526.55 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-1-[[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 130467881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).