1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one

C23H19N9O2 — CID 162428914

IUPAC1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one
SMILESCc1cc(Nc2ncnc3cnc(N4CCCC4=O)nc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C23H19N9O2/c1-14-9-15(4-5-18(14)34-16-6-8-32-19(10-16)26-13-28-32)29-22-21-17(25-12-27-22)11-24-23(30-21)31-7-2-3-20(31)33/h4-6,8-13H,2-3,7H2,1H3,(H,25,27,29)
InChIKeyCTDLOGMQWSHDSM-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.43
Rot. Bonds5

About 1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one

1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one (PubChem CID 162428914) has the molecular formula C23H19N9O2 and a molecular weight of 453.47 g/mol. Its IUPAC name is 1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one
PubChem CID162428914
Molecular FormulaC23H19N9O2
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Name1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one
SMILESCc1cc(Nc2ncnc3cnc(N4CCCC4=O)nc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C23H19N9O2/c1-14-9-15(4-5-18(14)34-16-6-8-32-19(10-16)26-13-28-32)29-22-21-17(25-12-27-22)11-24-23(30-21)31-7-2-3-20(31)33/h4-6,8-13H,2-3,7H2,1H3,(H,25,27,29)
InChIKeyCTDLOGMQWSHDSM-UHFFFAOYSA-N
XLogP3.43
TPSA123.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one (CID 162428914) is 1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one is Cc1cc(Nc2ncnc3cnc(N4CCCC4=O)nc23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of 1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one?
The InChIKey is CTDLOGMQWSHDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N9O2/c1-14-9-15(4-5-18(14)34-16-6-8-32-19(10-16)26-13-28-32)29-22-21-17(25-12-27-22)11-24-23(30-21)31-7-2-3-20(31)33/h4-6,8-13H,2-3,7H2,1H3,(H,25,27,29).
What are the key properties of 1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one?
1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one has a molecular weight of 453.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 162428914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).