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

C22H35F2N7O3S — CID 143096407

IUPACmethanol;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
SMILESCO.COC(=S)NC/C(N)=C/N(N)c1cc(F)c(N2CCN(C(=O)CN3CCCC3)CC2)c(F)c1
InChIInChI=1S/C21H31F2N7O2S.CH4O/c1-32-21(33)26-12-15(24)13-30(25)16-10-17(22)20(18(23)11-16)29-8-6-28(7-9-29)19(31)14-27-4-2-3-5-27;1-2/h10-11,13H,2-9,12,14,24-25H2,1H3,(H,26,33);2H,1H3/b15-13-;
InChIKeyPKIURQNGLQUQMA-ZDCVYKBASA-N
MW515.63 g/mol
LogP0.32
Rot. Bonds7

About 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

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 (PubChem CID 143096407) has the molecular formula C22H35F2N7O3S and a molecular weight of 515.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethanol;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
PubChem CID143096407
Molecular FormulaC22H35F2N7O3S
Molecular Weight515.63 g/mol
Exact Mass515.25
IUPAC Namemethanol;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
SMILESCO.COC(=S)NC/C(N)=C/N(N)c1cc(F)c(N2CCN(C(=O)CN3CCCC3)CC2)c(F)c1
InChIInChI=1S/C21H31F2N7O2S.CH4O/c1-32-21(33)26-12-15(24)13-30(25)16-10-17(22)20(18(23)11-16)29-8-6-28(7-9-29)19(31)14-27-4-2-3-5-27;1-2/h10-11,13H,2-9,12,14,24-25H2,1H3,(H,26,33);2H,1H3/b15-13-;
InChIKeyPKIURQNGLQUQMA-ZDCVYKBASA-N
XLogP0.32
TPSA123.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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
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
O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate
CID 143096362
O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol
CID 143096299
[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
N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane
CID 143030687
O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11270246
N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide
CID 143999517
O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
CID 90984982
N-(cyclopropylmethyl)-1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxamide
CID 60512609
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 71173381
N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]pyridine-2-carboxamide
CID 136524869

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO.COC(=S)NC/C(N)=C/N(N)c1cc(F)c(N2CCN(C(=O)CN3CCCC3)CC2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is PKIURQNGLQUQMA-ZDCVYKBASA-N. The full InChI is InChI=1S/C21H31F2N7O2S.CH4O/c1-32-21(33)26-12-15(24)13-30(25)16-10-17(22)20(18(23)11-16)29-8-6-28(7-9-29)19(31)14-27-4-2-3-5-27;1-2/h10-11,13H,2-9,12,14,24-25H2,1H3,(H,26,33);2H,1H3/b15-13-;.
What are the key properties of 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?
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 has a molecular weight of 515.63 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143096407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).