4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone

C29H38N8O3 — CID 144509973

IUPAC4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone
SMILESCC1(C(=O)N2CCC[C@@H](N)C2)COC1.CCc1ccnc(NC(=O)c2ccc(/C(N)=C3/NC=CN=C3N)cc2)c1
InChIInChI=1S/C19H20N6O.C10H18N2O2/c1-2-12-7-8-22-15(11-12)25-19(26)14-5-3-13(4-6-14)16(20)17-18(21)24-10-9-23-17;1-10(6-14-7-10)9(13)12-4-2-3-8(11)5-12/h3-11,23H,2,20H2,1H3,(H2,21,24)(H,22,25,26);8H,2-7,11H2,1H3/b17-16-;/t;8-/m.1/s1
InChIKeyNUQNXQOKAOHUSW-HCEYEWNXSA-N
MW546.68 g/mol
LogP1.93
Rot. Bonds5

About 4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone

4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone (PubChem CID 144509973) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is 4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone.

Molecular Properties

Compound Name4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone
PubChem CID144509973
Molecular FormulaC29H38N8O3
Molecular Weight546.68 g/mol
Exact Mass546.31
IUPAC Name4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone
SMILESCC1(C(=O)N2CCC[C@@H](N)C2)COC1.CCc1ccnc(NC(=O)c2ccc(/C(N)=C3/NC=CN=C3N)cc2)c1
InChIInChI=1S/C19H20N6O.C10H18N2O2/c1-2-12-7-8-22-15(11-12)25-19(26)14-5-3-13(4-6-14)16(20)17-18(21)24-10-9-23-17;1-10(6-14-7-10)9(13)12-4-2-3-8(11)5-12/h3-11,23H,2,20H2,1H3,(H2,21,24)(H,22,25,26);8H,2-7,11H2,1H3/b17-16-;/t;8-/m.1/s1
InChIKeyNUQNXQOKAOHUSW-HCEYEWNXSA-N
XLogP1.93
TPSA173.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
The IUPAC name of 4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone (CID 144509973) is 4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone.
What is the SMILES notation for 4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
The canonical SMILES for 4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone is CC1(C(=O)N2CCC[C@@H](N)C2)COC1.CCc1ccnc(NC(=O)c2ccc(/C(N)=C3/NC=CN=C3N)cc2)c1.
What is the InChIKey of 4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
The InChIKey is NUQNXQOKAOHUSW-HCEYEWNXSA-N. The full InChI is InChI=1S/C19H20N6O.C10H18N2O2/c1-2-12-7-8-22-15(11-12)25-19(26)14-5-3-13(4-6-14)16(20)17-18(21)24-10-9-23-17;1-10(6-14-7-10)9(13)12-4-2-3-8(11)5-12/h3-11,23H,2,20H2,1H3,(H2,21,24)(H,22,25,26);8H,2-7,11H2,1H3/b17-16-;/t;8-/m.1/s1.
What are the key properties of 4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone has a molecular weight of 546.68 g/mol, XLogP of 1.93, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-(4-ethyl-2-pyridinyl)benzamide;[(3R)-3-aminopiperidin-1-yl]-(3-methyloxetan-3-yl)methanone is sourced from PubChem (CID 144509973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).