[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid

C30H53F2N7O4 — CID 162729878

IUPAC[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid
SMILESCC.CC.CCCC(=C/N(C)C)/N=C(\C=O)OC/C(=C(/N)c1ccc(N2CCCC(F)(F)C2)c(CC)n1)N(C)N.O=CO
InChIInChI=1S/C25H39F2N7O2.2C2H6.CH2O2/c1-6-9-18(14-32(3)4)30-23(15-35)36-16-22(33(5)29)24(28)20-10-11-21(19(7-2)31-20)34-13-8-12-25(26,27)17-34;2*1-2;2-1-3/h10-11,14-15H,6-9,12-13,16-17,28-29H2,1-5H3;2*1-2H3;1H,(H,2,3)/b18-14-,24-22-,30-23+;;;
InChIKeyFOAGJQLWKOMSIH-LSOZILDDSA-N
MW613.80 g/mol
LogP4.88
Rot. Bonds11

About [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid

[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid (PubChem CID 162729878) has the molecular formula C30H53F2N7O4 and a molecular weight of 613.80 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid.

Molecular Properties

Compound Name[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid
PubChem CID162729878
Molecular FormulaC30H53F2N7O4
Molecular Weight613.80 g/mol
Exact Mass613.41
IUPAC Name[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid
SMILESCC.CC.CCCC(=C/N(C)C)/N=C(\C=O)OC/C(=C(/N)c1ccc(N2CCCC(F)(F)C2)c(CC)n1)N(C)N.O=CO
InChIInChI=1S/C25H39F2N7O2.2C2H6.CH2O2/c1-6-9-18(14-32(3)4)30-23(15-35)36-16-22(33(5)29)24(28)20-10-11-21(19(7-2)31-20)34-13-8-12-25(26,27)17-34;2*1-2;2-1-3/h10-11,14-15H,6-9,12-13,16-17,28-29H2,1-5H3;2*1-2H3;1H,(H,2,3)/b18-14-,24-22-,30-23+;;;
InChIKeyFOAGJQLWKOMSIH-LSOZILDDSA-N
XLogP4.88
TPSA150.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.80
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid?
The IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid (CID 162729878) is [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid.
What is the SMILES notation for [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid?
The canonical SMILES for [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid is CC.CC.CCCC(=C/N(C)C)/N=C(\C=O)OC/C(=C(/N)c1ccc(N2CCCC(F)(F)C2)c(CC)n1)N(C)N.O=CO.
What is the InChIKey of [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid?
The InChIKey is FOAGJQLWKOMSIH-LSOZILDDSA-N. The full InChI is InChI=1S/C25H39F2N7O2.2C2H6.CH2O2/c1-6-9-18(14-32(3)4)30-23(15-35)36-16-22(33(5)29)24(28)20-10-11-21(19(7-2)31-20)34-13-8-12-25(26,27)17-34;2*1-2;2-1-3/h10-11,14-15H,6-9,12-13,16-17,28-29H2,1-5H3;2*1-2H3;1H,(H,2,3)/b18-14-,24-22-,30-23+;;;.
What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid?
[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid has a molecular weight of 613.80 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid is sourced from PubChem (CID 162729878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).