[(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone

C20H21ClN6O2 — CID 86270733

IUPAC[(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone
SMILESCc1cnc(C(=O)N2CCC[C@@H](Nc3cnc(Cl)cn3)[C@@H]2C)c(-c2ncco2)c1
InChIInChI=1S/C20H21ClN6O2/c1-12-8-14(19-22-5-7-29-19)18(25-9-12)20(28)27-6-3-4-15(13(27)2)26-17-11-23-16(21)10-24-17/h5,7-11,13,15H,3-4,6H2,1-2H3,(H,24,26)/t13-,15+/m0/s1
InChIKeyONTCCATZGRMXGS-DZGCQCFKSA-N
MW412.88 g/mol
LogP3.59
Rot. Bonds4

About [(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone

[(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone (PubChem CID 86270733) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is [(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone
PubChem CID86270733
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name[(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone
SMILESCc1cnc(C(=O)N2CCC[C@@H](Nc3cnc(Cl)cn3)[C@@H]2C)c(-c2ncco2)c1
InChIInChI=1S/C20H21ClN6O2/c1-12-8-14(19-22-5-7-29-19)18(25-9-12)20(28)27-6-3-4-15(13(27)2)26-17-11-23-16(21)10-24-17/h5,7-11,13,15H,3-4,6H2,1-2H3,(H,24,26)/t13-,15+/m0/s1
InChIKeyONTCCATZGRMXGS-DZGCQCFKSA-N
XLogP3.59
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone (CID 86270733) is [(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone is Cc1cnc(C(=O)N2CCC[C@@H](Nc3cnc(Cl)cn3)[C@@H]2C)c(-c2ncco2)c1.
What is the InChIKey of [(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is ONTCCATZGRMXGS-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-12-8-14(19-22-5-7-29-19)18(25-9-12)20(28)27-6-3-4-15(13(27)2)26-17-11-23-16(21)10-24-17/h5,7-11,13,15H,3-4,6H2,1-2H3,(H,24,26)/t13-,15+/m0/s1.
What are the key properties of [(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone?
[(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 412.88 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 86270733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).