tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate

C23H29FN6O2 — CID 162213389

IUPACtert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CCC1CCCCN1c1nc(Nc2ccc3cn[nH]c3c2)ncc1F
InChIInChI=1S/C23H29FN6O2/c1-23(2,3)32-20(31)10-9-17-6-4-5-11-30(17)21-18(24)14-25-22(28-21)27-16-8-7-15-13-26-29-19(15)12-16/h7-8,12-14,17H,4-6,9-11H2,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyZTDRYOKBAFZTPM-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate

tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate (PubChem CID 162213389) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate
PubChem CID162213389
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CCC1CCCCN1c1nc(Nc2ccc3cn[nH]c3c2)ncc1F
InChIInChI=1S/C23H29FN6O2/c1-23(2,3)32-20(31)10-9-17-6-4-5-11-30(17)21-18(24)14-25-22(28-21)27-16-8-7-15-13-26-29-19(15)12-16/h7-8,12-14,17H,4-6,9-11H2,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyZTDRYOKBAFZTPM-UHFFFAOYSA-N
XLogP4.72
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate (CID 162213389) is tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate is CC(C)(C)OC(=O)CCC1CCCCN1c1nc(Nc2ccc3cn[nH]c3c2)ncc1F.
What is the InChIKey of tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate?
The InChIKey is ZTDRYOKBAFZTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-23(2,3)32-20(31)10-9-17-6-4-5-11-30(17)21-18(24)14-25-22(28-21)27-16-8-7-15-13-26-29-19(15)12-16/h7-8,12-14,17H,4-6,9-11H2,1-3H3,(H,26,29)(H,25,27,28).
What are the key properties of tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate?
tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate has a molecular weight of 440.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]piperidin-2-yl]propanoate is sourced from PubChem (CID 162213389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).