acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine

C23H38F2N8O2 — CID 162729800

IUPACacetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine
SMILESCC(=O)O.Cc1nc(/C(N)=C(\CN(N)/C=C(\N)CC2CC2)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C21H34F2N8.C2H4O2/c1-14-18(30-9-3-8-21(22,23)13-30)7-6-17(28-14)20(25)19(29(2)26)12-31(27)11-16(24)10-15-4-5-15;1-2(3)4/h6-7,11,15H,3-5,8-10,12-13,24-27H2,1-2H3;1H3,(H,3,4)/b16-11-,20-19-;
InChIKeyUJSIAWVIWWYPFO-UULSLXOTSA-N
MW496.61 g/mol
LogP1.93
Rot. Bonds8

About acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine

acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine (PubChem CID 162729800) has the molecular formula C23H38F2N8O2 and a molecular weight of 496.61 g/mol. Its IUPAC name is acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine.

Molecular Properties

Compound Nameacetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine
PubChem CID162729800
Molecular FormulaC23H38F2N8O2
Molecular Weight496.61 g/mol
Exact Mass496.31
IUPAC Nameacetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine
SMILESCC(=O)O.Cc1nc(/C(N)=C(\CN(N)/C=C(\N)CC2CC2)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C21H34F2N8.C2H4O2/c1-14-18(30-9-3-8-21(22,23)13-30)7-6-17(28-14)20(25)19(29(2)26)12-31(27)11-16(24)10-15-4-5-15;1-2(3)4/h6-7,11,15H,3-5,8-10,12-13,24-27H2,1-2H3;1H3,(H,3,4)/b16-11-,20-19-;
InChIKeyUJSIAWVIWWYPFO-UULSLXOTSA-N
XLogP1.93
TPSA163.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine?
The IUPAC name of acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine (CID 162729800) is acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine.
What is the SMILES notation for acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine?
The canonical SMILES for acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine is CC(=O)O.Cc1nc(/C(N)=C(\CN(N)/C=C(\N)CC2CC2)N(C)N)ccc1N1CCCC(F)(F)C1.
What is the InChIKey of acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine?
The InChIKey is UJSIAWVIWWYPFO-UULSLXOTSA-N. The full InChI is InChI=1S/C21H34F2N8.C2H4O2/c1-14-18(30-9-3-8-21(22,23)13-30)7-6-17(28-14)20(25)19(29(2)26)12-31(27)11-16(24)10-15-4-5-15;1-2(3)4/h6-7,11,15H,3-5,8-10,12-13,24-27H2,1-2H3;1H3,(H,3,4)/b16-11-,20-19-;.
What are the key properties of acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine?
acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine has a molecular weight of 496.61 g/mol, XLogP of 1.93, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine is sourced from PubChem (CID 162729800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).