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

C21H31N9O2 — CID 118114664

IUPAC3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN(C)C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3cnn(C4CCCC4)c3)n2)C1
InChIInChI=1S/C21H31N9O2/c1-28(2)21(32)26-14-6-5-9-29(12-14)17-11-23-18(19(22)31)20(27-17)25-15-10-24-30(13-15)16-7-3-4-8-16/h10-11,13-14,16H,3-9,12H2,1-2H3,(H2,22,31)(H,25,27)(H,26,32)/t14-/m1/s1
InChIKeyRPTKFSUYFFYRIA-CQSZACIVSA-N
MW441.54 g/mol
LogP1.87
Rot. Bonds6

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

3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118114664) has the molecular formula C21H31N9O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID118114664
Molecular FormulaC21H31N9O2
Molecular Weight441.54 g/mol
Exact Mass441.26
IUPAC Name3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN(C)C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3cnn(C4CCCC4)c3)n2)C1
InChIInChI=1S/C21H31N9O2/c1-28(2)21(32)26-14-6-5-9-29(12-14)17-11-23-18(19(22)31)20(27-17)25-15-10-24-30(13-15)16-7-3-4-8-16/h10-11,13-14,16H,3-9,12H2,1-2H3,(H2,22,31)(H,25,27)(H,26,32)/t14-/m1/s1
InChIKeyRPTKFSUYFFYRIA-CQSZACIVSA-N
XLogP1.87
TPSA134.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (CID 118114664) is 3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is CN(C)C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3cnn(C4CCCC4)c3)n2)C1.
What is the InChIKey of 3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is RPTKFSUYFFYRIA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H31N9O2/c1-28(2)21(32)26-14-6-5-9-29(12-14)17-11-23-18(19(22)31)20(27-17)25-15-10-24-30(13-15)16-7-3-4-8-16/h10-11,13-14,16H,3-9,12H2,1-2H3,(H2,22,31)(H,25,27)(H,26,32)/t14-/m1/s1.
What are the key properties of 3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentylpyrazol-4-yl)amino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).