[4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone

C19H28F2N6O3 — CID 143096222

IUPAC[4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone
SMILESCC1(C)OCC(C(=O)N2CCN(c3c(F)cc(N(N)/C=C(\N)CN)cc3F)CC2)O1
InChIInChI=1S/C19H28F2N6O3/c1-19(2)29-11-16(30-19)18(28)26-5-3-25(4-6-26)17-14(20)7-13(8-15(17)21)27(24)10-12(23)9-22/h7-8,10,16H,3-6,9,11,22-24H2,1-2H3/b12-10-
InChIKeyCKTLWZVGYPDCPT-BENRWUELSA-N
MW426.47 g/mol
LogP0.20
Rot. Bonds5

About [4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone

[4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone (PubChem CID 143096222) has the molecular formula C19H28F2N6O3 and a molecular weight of 426.47 g/mol. Its IUPAC name is [4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone.

Molecular Properties

Compound Name[4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone
PubChem CID143096222
Molecular FormulaC19H28F2N6O3
Molecular Weight426.47 g/mol
Exact Mass426.22
IUPAC Name[4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone
SMILESCC1(C)OCC(C(=O)N2CCN(c3c(F)cc(N(N)/C=C(\N)CN)cc3F)CC2)O1
InChIInChI=1S/C19H28F2N6O3/c1-19(2)29-11-16(30-19)18(28)26-5-3-25(4-6-26)17-14(20)7-13(8-15(17)21)27(24)10-12(23)9-22/h7-8,10,16H,3-6,9,11,22-24H2,1-2H3/b12-10-
InChIKeyCKTLWZVGYPDCPT-BENRWUELSA-N
XLogP0.20
TPSA123.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone with MolForge

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Related Compounds

O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate
CID 143096068
methanol;O-methyl N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]anilino]prop-2-enyl]carbamothioate
CID 143096407
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-(N-methylanilino)piperidin-1-yl]methanone
CID 166285189
N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]acetamide
CID 143030756
2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 11489502
1-[4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 92852067
4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid
CID 63077731
[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methanone
CID 167773102
(4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide
CID 167323229
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
(NZ)-N-[[1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 156723037
O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate
CID 143096274

Frequently Asked Questions

What is the IUPAC name of [4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone?
The IUPAC name of [4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone (CID 143096222) is [4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone.
What is the SMILES notation for [4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone?
The canonical SMILES for [4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone is CC1(C)OCC(C(=O)N2CCN(c3c(F)cc(N(N)/C=C(\N)CN)cc3F)CC2)O1.
What is the InChIKey of [4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone?
The InChIKey is CKTLWZVGYPDCPT-BENRWUELSA-N. The full InChI is InChI=1S/C19H28F2N6O3/c1-19(2)29-11-16(30-19)18(28)26-5-3-25(4-6-26)17-14(20)7-13(8-15(17)21)27(24)10-12(23)9-22/h7-8,10,16H,3-6,9,11,22-24H2,1-2H3/b12-10-.
What are the key properties of [4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone?
[4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone has a molecular weight of 426.47 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone is sourced from PubChem (CID 143096222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).