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

C29H32N10O3 — CID 166806984

About 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

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 (PubChem CID 166806984) has the molecular formula C29H32N10O3 and a molecular weight of 568.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166806984
• Molecular Formula: C29H32N10O3
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.27
• IUPAC Name: 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
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C29H32N10O3/c1-18-13-20(5-6-23(18)41-21-9-12-39-24(14-21)32-17-34-39)35-26-25-22(31-16-33-26)15-30-27(37-25)38-10-7-19(8-11-38)36-28(40)42-29(2,3)4/h5-6,9,12-17,19H,7-8,10-11H2,1-4H3,(H,36,40)(H,31,33,35)
• InChIKey: BYFZIKSBAFFWJN-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(Nc2ncnc3cnc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of 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?

The InChIKey is BYFZIKSBAFFWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O3/c1-18-13-20(5-6-23(18)41-21-9-12-39-24(14-21)32-17-34-39)35-26-25-22(31-16-33-26)15-30-27(37-25)38-10-7-19(8-11-38)36-28(40)42-29(2,3)4/h5-6,9,12-17,19H,7-8,10-11H2,1-4H3,(H,36,40)(H,31,33,35).

What are the key properties of 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?

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 has a molecular weight of 568.64 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166806984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).