2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide

C26H33F3N8O — CID 174084931

IUPAC2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
SMILES[H]/N=C(\C(=O)NCCN1CCN(C)CC1)c1c(N)ccc2nc(C(/C=N/[H])=C(N)C(F)(F)F)c3c(c12)CCCC3
InChIInChI=1S/C26H33F3N8O/c1-36-10-12-37(13-11-36)9-8-34-25(38)22(32)21-18(31)6-7-19-20(21)15-4-2-3-5-16(15)23(35-19)17(14-30)24(33)26(27,28)29/h6-7,14,30,32H,2-5,8-13,31,33H2,1H3,(H,34,38)/b24-17?,30-14+,32-22-
InChIKeyZJRGJOLFZRFGBC-PAIWLMFBSA-N
MW530.60 g/mol
LogP2.31
Rot. Bonds7

About 2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide

2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide (PubChem CID 174084931) has the molecular formula C26H33F3N8O and a molecular weight of 530.60 g/mol. Its IUPAC name is 2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
PubChem CID174084931
Molecular FormulaC26H33F3N8O
Molecular Weight530.60 g/mol
Exact Mass530.27
IUPAC Name2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
SMILES[H]/N=C(\C(=O)NCCN1CCN(C)CC1)c1c(N)ccc2nc(C(/C=N/[H])=C(N)C(F)(F)F)c3c(c12)CCCC3
InChIInChI=1S/C26H33F3N8O/c1-36-10-12-37(13-11-36)9-8-34-25(38)22(32)21-18(31)6-7-19-20(21)15-4-2-3-5-16(15)23(35-19)17(14-30)24(33)26(27,28)29/h6-7,14,30,32H,2-5,8-13,31,33H2,1H3,(H,34,38)/b24-17?,30-14+,32-22-
InChIKeyZJRGJOLFZRFGBC-PAIWLMFBSA-N
XLogP2.31
TPSA148.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine
CID 174084881
1,1,1-trifluoro-4-imino-3-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine
CID 174085156
3-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
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N-(2-aminoethyl)-N'-[2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 54861073
(3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid
CID 166199104
4-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)benzamide
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CID 18999787
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CID 170221387
2-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,4-diamine
CID 54861120
N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 46297885
5-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide
CID 81316862
N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The IUPAC name of 2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide (CID 174084931) is 2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide is [H]/N=C(\C(=O)NCCN1CCN(C)CC1)c1c(N)ccc2nc(C(/C=N/[H])=C(N)C(F)(F)F)c3c(c12)CCCC3.
What is the InChIKey of 2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The InChIKey is ZJRGJOLFZRFGBC-PAIWLMFBSA-N. The full InChI is InChI=1S/C26H33F3N8O/c1-36-10-12-37(13-11-36)9-8-34-25(38)22(32)21-18(31)6-7-19-20(21)15-4-2-3-5-16(15)23(35-19)17(14-30)24(33)26(27,28)29/h6-7,14,30,32H,2-5,8-13,31,33H2,1H3,(H,34,38)/b24-17?,30-14+,32-22-.
What are the key properties of 2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide has a molecular weight of 530.60 g/mol, XLogP of 2.31, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 174084931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).