propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate

C20H26N6O3 — CID 166946805

IUPACpropan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)OC(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
InChIInChI=1S/C20H26N6O3/c1-13(2)29-20(28)26-10-7-15-18(22-12-23-19(15)26)24(4)16-11-25(9-6-14(16)3)17(27)5-8-21/h7,10,12-14,16H,5-6,9,11H2,1-4H3/t14-,16+/m1/s1
InChIKeyFZYSKXBNKAHEBP-ZBFHGGJFSA-N
MW398.47 g/mol
LogP2.41
Rot. Bonds4

About propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate

propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 166946805) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID166946805
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Namepropan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)OC(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
InChIInChI=1S/C20H26N6O3/c1-13(2)29-20(28)26-10-7-15-18(22-12-23-19(15)26)24(4)16-11-25(9-6-14(16)3)17(27)5-8-21/h7,10,12-14,16H,5-6,9,11H2,1-4H3/t14-,16+/m1/s1
InChIKeyFZYSKXBNKAHEBP-ZBFHGGJFSA-N
XLogP2.41
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 166946805) is propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate is CC(C)OC(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.
What is the InChIKey of propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is FZYSKXBNKAHEBP-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-13(2)29-20(28)26-10-7-15-18(22-12-23-19(15)26)24(4)16-11-25(9-6-14(16)3)17(27)5-8-21/h7,10,12-14,16H,5-6,9,11H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?
propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 166946805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).