[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate

C27H40N6O3 — CID 171457520

IUPAC[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OCn1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
InChIInChI=1S/C27H40N6O3/c1-5-7-8-21(6-2)9-10-25(35)36-19-33-16-13-22-26(29-18-30-27(22)33)31(4)23-17-32(15-12-20(23)3)24(34)11-14-28/h13,16,18,20-21,23H,5-12,15,17,19H2,1-4H3/t20-,21?,23+/m1/s1
InChIKeyXOCRVMAUBIASKG-LYLQVHRMSA-N
MW496.66 g/mol
LogP4.52
Rot. Bonds12

About [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate

[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate (PubChem CID 171457520) has the molecular formula C27H40N6O3 and a molecular weight of 496.66 g/mol. Its IUPAC name is [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate.

Molecular Properties

Compound Name[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate
PubChem CID171457520
Molecular FormulaC27H40N6O3
Molecular Weight496.66 g/mol
Exact Mass496.32
IUPAC Name[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OCn1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
InChIInChI=1S/C27H40N6O3/c1-5-7-8-21(6-2)9-10-25(35)36-19-33-16-13-22-26(29-18-30-27(22)33)31(4)23-17-32(15-12-20(23)3)24(34)11-14-28/h13,16,18,20-21,23H,5-12,15,17,19H2,1-4H3/t20-,21?,23+/m1/s1
InChIKeyXOCRVMAUBIASKG-LYLQVHRMSA-N
XLogP4.52
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate?
The IUPAC name of [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate (CID 171457520) is [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate.
What is the SMILES notation for [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate?
The canonical SMILES for [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate is CCCCC(CC)CCC(=O)OCn1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.
What is the InChIKey of [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate?
The InChIKey is XOCRVMAUBIASKG-LYLQVHRMSA-N. The full InChI is InChI=1S/C27H40N6O3/c1-5-7-8-21(6-2)9-10-25(35)36-19-33-16-13-22-26(29-18-30-27(22)33)31(4)23-17-32(15-12-20(23)3)24(34)11-14-28/h13,16,18,20-21,23H,5-12,15,17,19H2,1-4H3/t20-,21?,23+/m1/s1.
What are the key properties of [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate?
[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate has a molecular weight of 496.66 g/mol, XLogP of 4.52, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate is sourced from PubChem (CID 171457520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).