tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate

C29H28FN5O3 — CID 68790181

IUPACtert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCC(=O)Nc2cc(-c3ccncc3F)c(-c3cccnc3)nc2N)cc1
InChIInChI=1S/C29H28FN5O3/c1-29(2,3)38-28(37)19-9-6-18(7-10-19)8-11-25(36)34-24-15-22(21-12-14-33-17-23(21)30)26(35-27(24)31)20-5-4-13-32-16-20/h4-7,9-10,12-17H,8,11H2,1-3H3,(H2,31,35)(H,34,36)
InChIKeyBFQCKUOECWPADU-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.45
Rot. Bonds7

About tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate

tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate (PubChem CID 68790181) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate
PubChem CID68790181
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Nametert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCC(=O)Nc2cc(-c3ccncc3F)c(-c3cccnc3)nc2N)cc1
InChIInChI=1S/C29H28FN5O3/c1-29(2,3)38-28(37)19-9-6-18(7-10-19)8-11-25(36)34-24-15-22(21-12-14-33-17-23(21)30)26(35-27(24)31)20-5-4-13-32-16-20/h4-7,9-10,12-17H,8,11H2,1-3H3,(H2,31,35)(H,34,36)
InChIKeyBFQCKUOECWPADU-UHFFFAOYSA-N
XLogP5.45
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate?
The IUPAC name of tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate (CID 68790181) is tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate is CC(C)(C)OC(=O)c1ccc(CCC(=O)Nc2cc(-c3ccncc3F)c(-c3cccnc3)nc2N)cc1.
What is the InChIKey of tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate?
The InChIKey is BFQCKUOECWPADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-29(2,3)38-28(37)19-9-6-18(7-10-19)8-11-25(36)34-24-15-22(21-12-14-33-17-23(21)30)26(35-27(24)31)20-5-4-13-32-16-20/h4-7,9-10,12-17H,8,11H2,1-3H3,(H2,31,35)(H,34,36).
What are the key properties of tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate?
tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate has a molecular weight of 513.57 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-amino-5-(3-fluoro-4-pyridinyl)-6-pyridin-3-yl-3-pyridinyl]amino]-3-oxopropyl]benzoate is sourced from PubChem (CID 68790181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).