tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C26H40F3N5O2 — CID 166783652

IUPACtert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NCC2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C26H40F3N5O2/c1-5-33(15-19-6-10-25(11-7-19)16-26(25,28)29)22-20(27)21(31-17-32-22)30-14-18-8-12-34(13-9-18)23(35)36-24(2,3)4/h17-19H,5-16H2,1-4H3,(H,30,31,32)
InChIKeyRCMJQTFXDALPSV-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.72
Rot. Bonds7

About tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 166783652) has the molecular formula C26H40F3N5O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID166783652
Molecular FormulaC26H40F3N5O2
Molecular Weight511.63 g/mol
Exact Mass511.31
IUPAC Nametert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NCC2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C26H40F3N5O2/c1-5-33(15-19-6-10-25(11-7-19)16-26(25,28)29)22-20(27)21(31-17-32-22)30-14-18-8-12-34(13-9-18)23(35)36-24(2,3)4/h17-19H,5-16H2,1-4H3,(H,30,31,32)
InChIKeyRCMJQTFXDALPSV-UHFFFAOYSA-N
XLogP5.72
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872283
4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
CID 166771459
tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate
CID 11677002
2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166771452
2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872275
tert-butyl 4-amino-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 156511897
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[[(6-chloro-5-methylpyrimidin-4-yl)-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 87308644
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975
tert-butyl 4-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]piperidine-1-carboxylate
CID 104954548
tert-butyl 4-[[(5-amino-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 53255819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 166783652) is tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NCC2CCN(C(=O)OC(C)(C)C)CC2)c1F.
What is the InChIKey of tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is RCMJQTFXDALPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F3N5O2/c1-5-33(15-19-6-10-25(11-7-19)16-26(25,28)29)22-20(27)21(31-17-32-22)30-14-18-8-12-34(13-9-18)23(35)36-24(2,3)4/h17-19H,5-16H2,1-4H3,(H,30,31,32).
What are the key properties of tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 511.63 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166783652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).