1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione

C19H21N7O3S — CID 146651074

IUPAC1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione
SMILESCc1cc(Nc2ncnc3[nH]c(=O)sc23)c(=O)n2c1C(=O)NC1(CCCCC1)N2C
InChIInChI=1S/C19H21N7O3S/c1-10-8-11(22-14-13-15(21-9-20-14)23-18(29)30-13)17(28)26-12(10)16(27)24-19(25(26)2)6-4-3-5-7-19/h8-9H,3-7H2,1-2H3,(H,24,27)(H2,20,21,22,23,29)
InChIKeyVRFLXYFXGNVEQN-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.56
Rot. Bonds2

About 1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione

1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione (PubChem CID 146651074) has the molecular formula C19H21N7O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione.

Molecular Properties

Compound Name1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione
PubChem CID146651074
Molecular FormulaC19H21N7O3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione
SMILESCc1cc(Nc2ncnc3[nH]c(=O)sc23)c(=O)n2c1C(=O)NC1(CCCCC1)N2C
InChIInChI=1S/C19H21N7O3S/c1-10-8-11(22-14-13-15(21-9-20-14)23-18(29)30-13)17(28)26-12(10)16(27)24-19(25(26)2)6-4-3-5-7-19/h8-9H,3-7H2,1-2H3,(H,24,27)(H2,20,21,22,23,29)
InChIKeyVRFLXYFXGNVEQN-UHFFFAOYSA-N
XLogP1.56
TPSA125.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione?
The IUPAC name of 1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione (CID 146651074) is 1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione.
What is the SMILES notation for 1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione?
The canonical SMILES for 1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione is Cc1cc(Nc2ncnc3[nH]c(=O)sc23)c(=O)n2c1C(=O)NC1(CCCCC1)N2C.
What is the InChIKey of 1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione?
The InChIKey is VRFLXYFXGNVEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S/c1-10-8-11(22-14-13-15(21-9-20-14)23-18(29)30-13)17(28)26-12(10)16(27)24-19(25(26)2)6-4-3-5-7-19/h8-9H,3-7H2,1-2H3,(H,24,27)(H2,20,21,22,23,29).
What are the key properties of 1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione?
1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione has a molecular weight of 427.49 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione is sourced from PubChem (CID 146651074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).