3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

C20H21N7O — CID 155254057

IUPAC3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H]1C[C@H](Nc2c(-c3ccncn3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C20H21N7O/c1-13-8-14(11-27(10-13)18(28)2-5-21)26-19-15-3-7-23-20(15)24-9-16(19)17-4-6-22-12-25-17/h3-4,6-7,9,12-14H,2,8,10-11H2,1H3,(H2,23,24,26)/t13-,14+/m1/s1
InChIKeySKJUUVJGVMBCNU-KGLIPLIRSA-N
MW375.44 g/mol
LogP2.58
Rot. Bonds4

About 3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155254057) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155254057
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H]1C[C@H](Nc2c(-c3ccncn3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C20H21N7O/c1-13-8-14(11-27(10-13)18(28)2-5-21)26-19-15-3-7-23-20(15)24-9-16(19)17-4-6-22-12-25-17/h3-4,6-7,9,12-14H,2,8,10-11H2,1H3,(H2,23,24,26)/t13-,14+/m1/s1
InChIKeySKJUUVJGVMBCNU-KGLIPLIRSA-N
XLogP2.58
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155254057) is 3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is C[C@@H]1C[C@H](Nc2c(-c3ccncn3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is SKJUUVJGVMBCNU-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H21N7O/c1-13-8-14(11-27(10-13)18(28)2-5-21)26-19-15-3-7-23-20(15)24-9-16(19)17-4-6-22-12-25-17/h3-4,6-7,9,12-14H,2,8,10-11H2,1H3,(H2,23,24,26)/t13-,14+/m1/s1.
What are the key properties of 3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 375.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155254057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).