3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide

C22H27N9O2S — CID 118873282

IUPAC3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2csc(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
InChIInChI=1S/C22H27N9O2S/c23-14-3-6-30(7-4-14)17-2-1-5-25-20(17)29-21(32)18-19(24)26-12-15(27-18)16-13-34-22(28-16)31-8-10-33-11-9-31/h1-2,5,12-14H,3-4,6-11,23H2,(H2,24,26)(H,25,29,32)
InChIKeyJMRKHPQFNFPPIB-UHFFFAOYSA-N
MW481.59 g/mol
LogP1.59
Rot. Bonds5

About 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide (PubChem CID 118873282) has the molecular formula C22H27N9O2S and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide
PubChem CID118873282
Molecular FormulaC22H27N9O2S
Molecular Weight481.59 g/mol
Exact Mass481.20
IUPAC Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2csc(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
InChIInChI=1S/C22H27N9O2S/c23-14-3-6-30(7-4-14)17-2-1-5-25-20(17)29-21(32)18-19(24)26-12-15(27-18)16-13-34-22(28-16)31-8-10-33-11-9-31/h1-2,5,12-14H,3-4,6-11,23H2,(H2,24,26)(H,25,29,32)
InChIKeyJMRKHPQFNFPPIB-UHFFFAOYSA-N
XLogP1.59
TPSA148.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide (CID 118873282) is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide is Nc1ncc(-c2csc(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide?
The InChIKey is JMRKHPQFNFPPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O2S/c23-14-3-6-30(7-4-14)17-2-1-5-25-20(17)29-21(32)18-19(24)26-12-15(27-18)16-13-34-22(28-16)31-8-10-33-11-9-31/h1-2,5,12-14H,3-4,6-11,23H2,(H2,24,26)(H,25,29,32).
What are the key properties of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide?
3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide has a molecular weight of 481.59 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 118873282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).