3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one

C22H25N7O2 — CID 139494984

IUPAC3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one
SMILESCc1ccnc2ncn(C3(C)CCc4c(nn5ncn(C(C)(C)C)c(=O)c45)C3)c(=O)c12
InChIInChI=1S/C22H25N7O2/c1-13-7-9-23-18-16(13)19(30)28(11-24-18)22(5)8-6-14-15(10-22)26-29-17(14)20(31)27(12-25-29)21(2,3)4/h7,9,11-12H,6,8,10H2,1-5H3
InChIKeyUBQXLMOHSDZBMW-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.96
Rot. Bonds1

About 3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one

3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one (PubChem CID 139494984) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one.

Molecular Properties

Compound Name3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one
PubChem CID139494984
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one
SMILESCc1ccnc2ncn(C3(C)CCc4c(nn5ncn(C(C)(C)C)c(=O)c45)C3)c(=O)c12
InChIInChI=1S/C22H25N7O2/c1-13-7-9-23-18-16(13)19(30)28(11-24-18)22(5)8-6-14-15(10-22)26-29-17(14)20(31)27(12-25-29)21(2,3)4/h7,9,11-12H,6,8,10H2,1-5H3
InChIKeyUBQXLMOHSDZBMW-UHFFFAOYSA-N
XLogP1.96
TPSA99.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one?
The IUPAC name of 3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one (CID 139494984) is 3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one.
What is the SMILES notation for 3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one?
The canonical SMILES for 3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one is Cc1ccnc2ncn(C3(C)CCc4c(nn5ncn(C(C)(C)C)c(=O)c45)C3)c(=O)c12.
What is the InChIKey of 3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one?
The InChIKey is UBQXLMOHSDZBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-13-7-9-23-18-16(13)19(30)28(11-24-18)22(5)8-6-14-15(10-22)26-29-17(14)20(31)27(12-25-29)21(2,3)4/h7,9,11-12H,6,8,10H2,1-5H3.
What are the key properties of 3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one?
3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one has a molecular weight of 419.49 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methyl-7-(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazino[1,6-b]indazol-4-one is sourced from PubChem (CID 139494984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).