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

C24H35FN8O2 — CID 71014688

IUPACtert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(NCC4CCCN4C(=O)OC(C)(C)C)n3)cn2)CC1
InChIInChI=1S/C24H35FN8O2/c1-24(2,3)35-23(34)33-9-5-6-18(33)15-27-21-19(25)16-28-22(30-21)29-17-7-8-20(26-14-17)32-12-10-31(4)11-13-32/h7-8,14,16,18H,5-6,9-13,15H2,1-4H3,(H2,27,28,29,30)
InChIKeyBMAUCSVOQUTOTI-UHFFFAOYSA-N
MW486.60 g/mol
LogP3.32
Rot. Bonds6

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

tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 71014688) has the molecular formula C24H35FN8O2 and a molecular weight of 486.60 g/mol. Its IUPAC name is tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID71014688
Molecular FormulaC24H35FN8O2
Molecular Weight486.60 g/mol
Exact Mass486.29
IUPAC Nametert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(NCC4CCCN4C(=O)OC(C)(C)C)n3)cn2)CC1
InChIInChI=1S/C24H35FN8O2/c1-24(2,3)35-23(34)33-9-5-6-18(33)15-27-21-19(25)16-28-22(30-21)29-17-7-8-20(26-14-17)32-12-10-31(4)11-13-32/h7-8,14,16,18H,5-6,9-13,15H2,1-4H3,(H2,27,28,29,30)
InChIKeyBMAUCSVOQUTOTI-UHFFFAOYSA-N
XLogP3.32
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
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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Related Compounds

tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889
tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
CID 161106322
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl 4-[5-[(7-cyclopentyl-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 70951011
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172702
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
6-bromo-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
CID 138487970

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 71014688) is tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate is CN1CCN(c2ccc(Nc3ncc(F)c(NCC4CCCN4C(=O)OC(C)(C)C)n3)cn2)CC1.
What is the InChIKey of tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BMAUCSVOQUTOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN8O2/c1-24(2,3)35-23(34)33-9-5-6-18(33)15-27-21-19(25)16-28-22(30-21)29-17-7-8-20(26-14-17)32-12-10-31(4)11-13-32/h7-8,14,16,18H,5-6,9-13,15H2,1-4H3,(H2,27,28,29,30).
What are the key properties of tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 486.60 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71014688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).