3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one

C20H24F2N6O — CID 144997334

IUPAC3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one
SMILESNc1ncc(C(F)(F)CNCc2ccc3c(c2)CN(C2CCCNC2=O)C3)cn1
InChIInChI=1S/C20H24F2N6O/c21-20(22,16-8-26-19(23)27-9-16)12-24-7-13-3-4-14-10-28(11-15(14)6-13)17-2-1-5-25-18(17)29/h3-4,6,8-9,17,24H,1-2,5,7,10-12H2,(H,25,29)(H2,23,26,27)
InChIKeyRTHDLUNOGAVFHJ-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.53
Rot. Bonds6

About 3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one

3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one (PubChem CID 144997334) has the molecular formula C20H24F2N6O and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one.

Molecular Properties

Compound Name3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one
PubChem CID144997334
Molecular FormulaC20H24F2N6O
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one
SMILESNc1ncc(C(F)(F)CNCc2ccc3c(c2)CN(C2CCCNC2=O)C3)cn1
InChIInChI=1S/C20H24F2N6O/c21-20(22,16-8-26-19(23)27-9-16)12-24-7-13-3-4-14-10-28(11-15(14)6-13)17-2-1-5-25-18(17)29/h3-4,6,8-9,17,24H,1-2,5,7,10-12H2,(H,25,29)(H2,23,26,27)
InChIKeyRTHDLUNOGAVFHJ-UHFFFAOYSA-N
XLogP1.53
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one?
The IUPAC name of 3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one (CID 144997334) is 3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one.
What is the SMILES notation for 3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one?
The canonical SMILES for 3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one is Nc1ncc(C(F)(F)CNCc2ccc3c(c2)CN(C2CCCNC2=O)C3)cn1.
What is the InChIKey of 3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one?
The InChIKey is RTHDLUNOGAVFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O/c21-20(22,16-8-26-19(23)27-9-16)12-24-7-13-3-4-14-10-28(11-15(14)6-13)17-2-1-5-25-18(17)29/h3-4,6,8-9,17,24H,1-2,5,7,10-12H2,(H,25,29)(H2,23,26,27).
What are the key properties of 3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one?
3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one has a molecular weight of 402.45 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[2-(2-aminopyrimidin-5-yl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one is sourced from PubChem (CID 144997334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).