(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid

C24H42F2N8O2 — CID 162729868

IUPAC(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid
SMILESCC.CN(N)/C(CN(N)/C=C(\N)CC1CC1)=C(\N)c1ccc(N2CCCCC2)c(C(F)F)n1.O=CO
InChIInChI=1S/C21H34F2N8.C2H6.CH2O2/c1-29(26)18(13-31(27)12-15(24)11-14-5-6-14)19(25)16-7-8-17(20(28-16)21(22)23)30-9-3-2-4-10-30;1-2;2-1-3/h7-8,12,14,21H,2-6,9-11,13,24-27H2,1H3;1-2H3;1H,(H,2,3)/b15-12-,19-18-;;
InChIKeyPQYUJTCLPJCUCX-CYBAESFXSA-N
MW512.65 g/mol
LogP2.95
Rot. Bonds9

About (Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid

(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid (PubChem CID 162729868) has the molecular formula C24H42F2N8O2 and a molecular weight of 512.65 g/mol. Its IUPAC name is (Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid.

Molecular Properties

Compound Name(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid
PubChem CID162729868
Molecular FormulaC24H42F2N8O2
Molecular Weight512.65 g/mol
Exact Mass512.34
IUPAC Name(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid
SMILESCC.CN(N)/C(CN(N)/C=C(\N)CC1CC1)=C(\N)c1ccc(N2CCCCC2)c(C(F)F)n1.O=CO
InChIInChI=1S/C21H34F2N8.C2H6.CH2O2/c1-29(26)18(13-31(27)12-15(24)11-14-5-6-14)19(25)16-7-8-17(20(28-16)21(22)23)30-9-3-2-4-10-30;1-2;2-1-3/h7-8,12,14,21H,2-6,9-11,13,24-27H2,1H3;1-2H3;1H,(H,2,3)/b15-12-,19-18-;;
InChIKeyPQYUJTCLPJCUCX-CYBAESFXSA-N
XLogP2.95
TPSA163.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid?
The IUPAC name of (Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid (CID 162729868) is (Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid.
What is the SMILES notation for (Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid?
The canonical SMILES for (Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid is CC.CN(N)/C(CN(N)/C=C(\N)CC1CC1)=C(\N)c1ccc(N2CCCCC2)c(C(F)F)n1.O=CO.
What is the InChIKey of (Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid?
The InChIKey is PQYUJTCLPJCUCX-CYBAESFXSA-N. The full InChI is InChI=1S/C21H34F2N8.C2H6.CH2O2/c1-29(26)18(13-31(27)12-15(24)11-14-5-6-14)19(25)16-7-8-17(20(28-16)21(22)23)30-9-3-2-4-10-30;1-2;2-1-3/h7-8,12,14,21H,2-6,9-11,13,24-27H2,1H3;1-2H3;1H,(H,2,3)/b15-12-,19-18-;;.
What are the key properties of (Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid?
(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid has a molecular weight of 512.65 g/mol, XLogP of 2.95, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-1-en-1-amine;ethane;formic acid is sourced from PubChem (CID 162729868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).