3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C20H26N6O2 — CID 167040326

IUPAC3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCC(C)C(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
InChIInChI=1S/C20H26N6O2/c1-13(2)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
InChIKeyKSOYAVZEHVTXAE-ZBFHGGJFSA-N
MW382.47 g/mol
LogP2.31
Rot. Bonds4

About 3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 167040326) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID167040326
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCC(C)C(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
InChIInChI=1S/C20H26N6O2/c1-13(2)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
InChIKeyKSOYAVZEHVTXAE-ZBFHGGJFSA-N
XLogP2.31
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 167040326) is 3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CC(C)C(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.
What is the InChIKey of 3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is KSOYAVZEHVTXAE-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-13(2)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 3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 382.47 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 167040326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).