tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate

C30H31F2N9O3 — CID 166029185

About tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 166029185) has the molecular formula C30H31F2N9O3 and a molecular weight of 603.63 g/mol. Its IUPAC name is tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 166029185
• Molecular Formula: C30H31F2N9O3
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.25
• IUPAC Name: tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate
• SMILES: Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)c(F)c23)c1F
• InChI: InChI=1S/C30H31F2N9O3/c1-17-14-39(10-11-40(17)29(42)44-30(3,4)5)28-26(32)24-21(13-33-28)34-15-36-27(24)38-20-6-7-22(18(2)25(20)31)43-19-8-9-41-23(12-19)35-16-37-41/h6-9,12-13,15-17H,10-11,14H2,1-5H3,(H,34,36,38)/t17-/m1/s1
• InChIKey: LAUAFCUMCGGXMF-QGZVFWFLSA-N
• XLogP: 5.64
• TPSA: 122.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate (CID 166029185) is tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate is Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)c(F)c23)c1F.

What is the InChIKey of tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is LAUAFCUMCGGXMF-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H31F2N9O3/c1-17-14-39(10-11-40(17)29(42)44-30(3,4)5)28-26(32)24-21(13-33-28)34-15-36-27(24)38-20-6-7-22(18(2)25(20)31)43-19-8-9-41-23(12-19)35-16-37-41/h6-9,12-13,15-17H,10-11,14H2,1-5H3,(H,34,36,38)/t17-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 603.63 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 166029185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).