tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H29N9O3 — CID 166029221

IUPACtert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(Nc2ncnc3cnc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C29H29N9O3/c1-18-13-20(5-6-23(18)40-21-9-12-38-24(14-21)32-17-34-38)35-27-25-22(31-16-33-27)15-30-26(36-25)19-7-10-37(11-8-19)28(39)41-29(2,3)4/h5-7,9,12-17H,8,10-11H2,1-4H3,(H,31,33,35)
InChIKeyVDICJUANAVXLEW-UHFFFAOYSA-N
MW551.61 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166029221) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID166029221
Molecular FormulaC29H29N9O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Nametert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(Nc2ncnc3cnc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C29H29N9O3/c1-18-13-20(5-6-23(18)40-21-9-12-38-24(14-21)32-17-34-38)35-27-25-22(31-16-33-27)15-30-26(36-25)19-7-10-37(11-8-19)28(39)41-29(2,3)4/h5-7,9,12-17H,8,10-11H2,1-4H3,(H,31,33,35)
InChIKeyVDICJUANAVXLEW-UHFFFAOYSA-N
XLogP5.33
TPSA132.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile
CID 166028985
tert-butyl N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
CID 166806984
tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170967069
4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]imidazo[5,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174211630
2-[(2R)-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-2-yl]propan-2-ol
CID 167318642
N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
CID 166927873
tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 171095438
1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166029168
2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 167533877
1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 170600729
6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 130324323
1-[4-[4-[2-(difluoromethyl)-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 167571117

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166029221) is tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc(Nc2ncnc3cnc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VDICJUANAVXLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O3/c1-18-13-20(5-6-23(18)40-21-9-12-38-24(14-21)32-17-34-38)35-27-25-22(31-16-33-27)15-30-26(36-25)19-7-10-37(11-8-19)28(39)41-29(2,3)4/h5-7,9,12-17H,8,10-11H2,1-4H3,(H,31,33,35).
What are the key properties of tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 551.61 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166029221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).