[3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate

C33H41FN8O7S — CID 153406310

IUPAC[3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate
SMILESC=C(OC(=O)F)C(=O)Nc1cc(Nc2ncc(N3CCOCC3)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C33H41FN8O7S/c1-21(2)50(45,46)29-9-7-6-8-23(29)36-30-27(42-14-16-48-17-15-42)20-35-33(39-30)38-25-18-24(37-31(43)22(3)49-32(34)44)26(19-28(25)47-5)41-12-10-40(4)11-13-41/h6-9,18-21H,3,10-17H2,1-2,4-5H3,(H,37,43)(H2,35,36,38,39)
InChIKeyOPNBCRUFKKWNMA-UHFFFAOYSA-N
MW712.81 g/mol
LogP4.30
Rot. Bonds12

About [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate

[3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate (PubChem CID 153406310) has the molecular formula C33H41FN8O7S and a molecular weight of 712.81 g/mol. Its IUPAC name is [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate.

Molecular Properties

Compound Name[3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate
PubChem CID153406310
Molecular FormulaC33H41FN8O7S
Molecular Weight712.81 g/mol
Exact Mass712.28
IUPAC Name[3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate
SMILESC=C(OC(=O)F)C(=O)Nc1cc(Nc2ncc(N3CCOCC3)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C33H41FN8O7S/c1-21(2)50(45,46)29-9-7-6-8-23(29)36-30-27(42-14-16-48-17-15-42)20-35-33(39-30)38-25-18-24(37-31(43)22(3)49-32(34)44)26(19-28(25)47-5)41-12-10-40(4)11-13-41/h6-9,18-21H,3,10-17H2,1-2,4-5H3,(H,37,43)(H2,35,36,38,39)
InChIKeyOPNBCRUFKKWNMA-UHFFFAOYSA-N
XLogP4.30
TPSA167.56 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate with MolForge

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Related Compounds

[3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
CID 153406306
2-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66829528
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59764494
6-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226300
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide
CID 161177392
2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
CID 140548790
2-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949
N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167455053
1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone
CID 134219650
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155519739
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 129281617

Frequently Asked Questions

What is the IUPAC name of [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate?
The IUPAC name of [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate (CID 153406310) is [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate.
What is the SMILES notation for [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate?
The canonical SMILES for [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate is C=C(OC(=O)F)C(=O)Nc1cc(Nc2ncc(N3CCOCC3)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(C)CC1.
What is the InChIKey of [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate?
The InChIKey is OPNBCRUFKKWNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O7S/c1-21(2)50(45,46)29-9-7-6-8-23(29)36-30-27(42-14-16-48-17-15-42)20-35-33(39-30)38-25-18-24(37-31(43)22(3)49-32(34)44)26(19-28(25)47-5)41-12-10-40(4)11-13-41/h6-9,18-21H,3,10-17H2,1-2,4-5H3,(H,37,43)(H2,35,36,38,39).
What are the key properties of [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate?
[3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate has a molecular weight of 712.81 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate is sourced from PubChem (CID 153406310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).