tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C24H35FN8O2 — CID 71014821

IUPACtert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)cn2)CC1
InChIInChI=1S/C24H35FN8O2/c1-24(2,3)35-23(34)33-9-5-6-18(16-33)28-21-19(25)15-27-22(30-21)29-17-7-8-20(26-14-17)32-12-10-31(4)11-13-32/h7-8,14-15,18H,5-6,9-13,16H2,1-4H3,(H2,27,28,29,30)
InChIKeyODDIBAJJVXUYGX-UHFFFAOYSA-N
MW486.60 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 71014821) has the molecular formula C24H35FN8O2 and a molecular weight of 486.60 g/mol. Its IUPAC name is tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID71014821
Molecular FormulaC24H35FN8O2
Molecular Weight486.60 g/mol
Exact Mass486.29
IUPAC Nametert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)cn2)CC1
InChIInChI=1S/C24H35FN8O2/c1-24(2,3)35-23(34)33-9-5-6-18(16-33)28-21-19(25)15-27-22(30-21)29-17-7-8-20(26-14-17)32-12-10-31(4)11-13-32/h7-8,14-15,18H,5-6,9-13,16H2,1-4H3,(H2,27,28,29,30)
InChIKeyODDIBAJJVXUYGX-UHFFFAOYSA-N
XLogP3.32
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 71014821) is tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CN1CCN(c2ccc(Nc3ncc(F)c(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)cn2)CC1.
What is the InChIKey of tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ODDIBAJJVXUYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN8O2/c1-24(2,3)35-23(34)33-9-5-6-18(16-33)28-21-19(25)15-27-22(30-21)29-17-7-8-20(26-14-17)32-12-10-31(4)11-13-32/h7-8,14-15,18H,5-6,9-13,16H2,1-4H3,(H2,27,28,29,30).
What are the key properties of tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 486.60 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71014821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).