3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide

C23H30N8O2 — CID 118114665

IUPAC3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN(C)C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C(C)(C)C#N)cc3)n2)C1
InChIInChI=1S/C23H30N8O2/c1-23(2,14-24)15-7-9-16(10-8-15)27-21-19(20(25)32)26-12-18(29-21)31-11-5-6-17(13-31)28-22(33)30(3)4/h7-10,12,17H,5-6,11,13H2,1-4H3,(H2,25,32)(H,27,29)(H,28,33)/t17-/m1/s1
InChIKeyOLSVMNWIXLLOQB-QGZVFWFLSA-N
MW450.55 g/mol
LogP2.36
Rot. Bonds6

About 3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118114665) has the molecular formula C23H30N8O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID118114665
Molecular FormulaC23H30N8O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN(C)C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C(C)(C)C#N)cc3)n2)C1
InChIInChI=1S/C23H30N8O2/c1-23(2,14-24)15-7-9-16(10-8-15)27-21-19(20(25)32)26-12-18(29-21)31-11-5-6-17(13-31)28-22(33)30(3)4/h7-10,12,17H,5-6,11,13H2,1-4H3,(H2,25,32)(H,27,29)(H,28,33)/t17-/m1/s1
InChIKeyOLSVMNWIXLLOQB-QGZVFWFLSA-N
XLogP2.36
TPSA140.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (CID 118114665) is 3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is CN(C)C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C(C)(C)C#N)cc3)n2)C1.
What is the InChIKey of 3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is OLSVMNWIXLLOQB-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30N8O2/c1-23(2,14-24)15-7-9-16(10-8-15)27-21-19(20(25)32)26-12-18(29-21)31-11-5-6-17(13-31)28-22(33)30(3)4/h7-10,12,17H,5-6,11,13H2,1-4H3,(H2,25,32)(H,27,29)(H,28,33)/t17-/m1/s1.
What are the key properties of 3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).