(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide

C28H31ClFN7O2 — CID 129199729

IUPAC(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide
SMILESC/C(=C(/N)C(=O)NC1CCCC(C)C(=O)Nc2cc(N)ccc2-c2ccnc1c2)N(N)c1cccc(Cl)c1F
InChIInChI=1S/C28H31ClFN7O2/c1-15-5-3-7-21(35-28(39)26(32)16(2)37(33)24-8-4-6-20(29)25(24)30)23-13-17(11-12-34-23)19-10-9-18(31)14-22(19)36-27(15)38/h4,6,8-15,21H,3,5,7,31-33H2,1-2H3,(H,35,39)(H,36,38)/b26-16-
InChIKeyQMXOHJJGWSCVSH-QQXSKIMKSA-N
MW552.05 g/mol
LogP4.61
Rot. Bonds4

About (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide

(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide (PubChem CID 129199729) has the molecular formula C28H31ClFN7O2 and a molecular weight of 552.05 g/mol. Its IUPAC name is (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide
PubChem CID129199729
Molecular FormulaC28H31ClFN7O2
Molecular Weight552.05 g/mol
Exact Mass551.22
IUPAC Name(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide
SMILESC/C(=C(/N)C(=O)NC1CCCC(C)C(=O)Nc2cc(N)ccc2-c2ccnc1c2)N(N)c1cccc(Cl)c1F
InChIInChI=1S/C28H31ClFN7O2/c1-15-5-3-7-21(35-28(39)26(32)16(2)37(33)24-8-4-6-20(29)25(24)30)23-13-17(11-12-34-23)19-10-9-18(31)14-22(19)36-27(15)38/h4,6,8-15,21H,3,5,7,31-33H2,1-2H3,(H,35,39)(H,36,38)/b26-16-
InChIKeyQMXOHJJGWSCVSH-QQXSKIMKSA-N
XLogP4.61
TPSA152.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide?
The IUPAC name of (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide (CID 129199729) is (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide?
The canonical SMILES for (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide is C/C(=C(/N)C(=O)NC1CCCC(C)C(=O)Nc2cc(N)ccc2-c2ccnc1c2)N(N)c1cccc(Cl)c1F.
What is the InChIKey of (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide?
The InChIKey is QMXOHJJGWSCVSH-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H31ClFN7O2/c1-15-5-3-7-21(35-28(39)26(32)16(2)37(33)24-8-4-6-20(29)25(24)30)23-13-17(11-12-34-23)19-10-9-18(31)14-22(19)36-27(15)38/h4,6,8-15,21H,3,5,7,31-33H2,1-2H3,(H,35,39)(H,36,38)/b26-16-.
What are the key properties of (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide?
(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide has a molecular weight of 552.05 g/mol, XLogP of 4.61, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide is sourced from PubChem (CID 129199729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).