tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate

C29H30FN5O3 — CID 54374505

IUPACtert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)CC(c1ccc(F)cc1)c1ccnc(Oc2ccc(CNc3cc(N)ccn3)cc2)n1
InChIInChI=1S/C29H30FN5O3/c1-29(2,3)38-27(36)17-24(20-6-8-21(30)9-7-20)25-13-15-33-28(35-25)37-23-10-4-19(5-11-23)18-34-26-16-22(31)12-14-32-26/h4-16,24H,17-18H2,1-3H3,(H3,31,32,34)
InChIKeyUVNSANLXUCKPRZ-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.86
Rot. Bonds9

About tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate

tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate (PubChem CID 54374505) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate
PubChem CID54374505
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Nametert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)CC(c1ccc(F)cc1)c1ccnc(Oc2ccc(CNc3cc(N)ccn3)cc2)n1
InChIInChI=1S/C29H30FN5O3/c1-29(2,3)38-27(36)17-24(20-6-8-21(30)9-7-20)25-13-15-33-28(35-25)37-23-10-4-19(5-11-23)18-34-26-16-22(31)12-14-32-26/h4-16,24H,17-18H2,1-3H3,(H3,31,32,34)
InChIKeyUVNSANLXUCKPRZ-UHFFFAOYSA-N
XLogP5.86
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate (CID 54374505) is tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate is CC(C)(C)OC(=O)CC(c1ccc(F)cc1)c1ccnc(Oc2ccc(CNc3cc(N)ccn3)cc2)n1.
What is the InChIKey of tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate?
The InChIKey is UVNSANLXUCKPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-29(2,3)38-27(36)17-24(20-6-8-21(30)9-7-20)25-13-15-33-28(35-25)37-23-10-4-19(5-11-23)18-34-26-16-22(31)12-14-32-26/h4-16,24H,17-18H2,1-3H3,(H3,31,32,34).
What are the key properties of tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate?
tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate has a molecular weight of 515.59 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 54374505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).