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

C28H31FN10O3 — CID 118142856

IUPACtert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]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(Nc5ccnn5C)n4)cc(F)n23)cn1
InChIInChI=1S/C28H31FN10O3/c1-28(2,3)42-27(40)32-16-19(12-17-6-7-24(41-5)31-15-17)25-37-36-23-14-18(13-21(29)39(23)25)20-8-10-30-26(34-20)35-22-9-11-33-38(22)4/h6-11,13-15,19H,12,16H2,1-5H3,(H,32,40)(H,30,34,35)
InChIKeyDEVUTLNIVMWOJI-UHFFFAOYSA-N
MW574.62 g/mol
LogP4.06
Rot. Bonds9

About tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]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-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate (PubChem CID 118142856) has the molecular formula C28H31FN10O3 and a molecular weight of 574.62 g/mol. Its IUPAC name is tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]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-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate
PubChem CID118142856
Molecular FormulaC28H31FN10O3
Molecular Weight574.62 g/mol
Exact Mass574.26
IUPAC Nametert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]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(Nc5ccnn5C)n4)cc(F)n23)cn1
InChIInChI=1S/C28H31FN10O3/c1-28(2,3)42-27(40)32-16-19(12-17-6-7-24(41-5)31-15-17)25-37-36-23-14-18(13-21(29)39(23)25)20-8-10-30-26(34-20)35-22-9-11-33-38(22)4/h6-11,13-15,19H,12,16H2,1-5H3,(H,32,40)(H,30,34,35)
InChIKeyDEVUTLNIVMWOJI-UHFFFAOYSA-N
XLogP4.06
TPSA146.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 54.06
H-Bond Donors ≤ 52
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-[(2-methylpyrazol-3-yl)amino]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-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate (CID 118142856) is tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]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-[(2-methylpyrazol-3-yl)amino]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-[(2-methylpyrazol-3-yl)amino]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(Nc5ccnn5C)n4)cc(F)n23)cn1.
What is the InChIKey of tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate?
The InChIKey is DEVUTLNIVMWOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN10O3/c1-28(2,3)42-27(40)32-16-19(12-17-6-7-24(41-5)31-15-17)25-37-36-23-14-18(13-21(29)39(23)25)20-8-10-30-26(34-20)35-22-9-11-33-38(22)4/h6-11,13-15,19H,12,16H2,1-5H3,(H,32,40)(H,30,34,35).
What are the key properties of tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]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-[(2-methylpyrazol-3-yl)amino]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 574.62 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 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-[(2-methylpyrazol-3-yl)amino]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 118142856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).