tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate

C34H35FN10O3 — CID 118143128

IUPACtert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate
SMILESCOc1ccc(CC(CNC(=O)OC(C)(C)C)c2nnc3cc(-c4ccnc(N(c5ccccc5)c5ccnn5C)n4)cc(F)n23)cn1
InChIInChI=1S/C34H35FN10O3/c1-34(2,3)48-33(46)38-21-24(17-22-11-12-29(47-5)37-20-22)31-42-41-28-19-23(18-27(35)45(28)31)26-13-15-36-32(40-26)44(25-9-7-6-8-10-25)30-14-16-39-43(30)4/h6-16,18-20,24H,17,21H2,1-5H3,(H,38,46)
InChIKeyINLHBXPBYUTUFU-UHFFFAOYSA-N
MW650.72 g/mol
LogP5.78
Rot. Bonds10

About tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate

tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate (PubChem CID 118143128) has the molecular formula C34H35FN10O3 and a molecular weight of 650.72 g/mol. Its IUPAC name is tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate
PubChem CID118143128
Molecular FormulaC34H35FN10O3
Molecular Weight650.72 g/mol
Exact Mass650.29
IUPAC Nametert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate
SMILESCOc1ccc(CC(CNC(=O)OC(C)(C)C)c2nnc3cc(-c4ccnc(N(c5ccccc5)c5ccnn5C)n4)cc(F)n23)cn1
InChIInChI=1S/C34H35FN10O3/c1-34(2,3)48-33(46)38-21-24(17-22-11-12-29(47-5)37-20-22)31-42-41-28-19-23(18-27(35)45(28)31)26-13-15-36-32(40-26)44(25-9-7-6-8-10-25)30-14-16-39-43(30)4/h6-16,18-20,24H,17,21H2,1-5H3,(H,38,46)
InChIKeyINLHBXPBYUTUFU-UHFFFAOYSA-N
XLogP5.78
TPSA137.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate (CID 118143128) is tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate is COc1ccc(CC(CNC(=O)OC(C)(C)C)c2nnc3cc(-c4ccnc(N(c5ccccc5)c5ccnn5C)n4)cc(F)n23)cn1.
What is the InChIKey of tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate?
The InChIKey is INLHBXPBYUTUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN10O3/c1-34(2,3)48-33(46)38-21-24(17-22-11-12-29(47-5)37-20-22)31-42-41-28-19-23(18-27(35)45(28)31)26-13-15-36-32(40-26)44(25-9-7-6-8-10-25)30-14-16-39-43(30)4/h6-16,18-20,24H,17,21H2,1-5H3,(H,38,46).
What are the key properties of tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate?
tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate has a molecular weight of 650.72 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate is sourced from PubChem (CID 118143128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).