[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate

C29H27FN8O2S2 — CID 155511649

IUPAC[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC(=O)CCSC(=S)NCc4cccnc4)cc3)ncc2F)c1
InChIInChI=1S/C29H27FN8O2S2/c1-2-25(39)35-22-6-3-7-23(15-22)36-27-24(30)18-32-28(38-27)37-21-10-8-20(9-11-21)34-26(40)12-14-42-29(41)33-17-19-5-4-13-31-16-19/h2-11,13,15-16,18H,1,12,14,17H2,(H,33,41)(H,34,40)(H,35,39)(H2,32,36,37,38)
InChIKeyVDLYUTZHDZRTLO-UHFFFAOYSA-N
MW602.72 g/mol
LogP5.76
Rot. Bonds12

About [3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate

[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 155511649) has the molecular formula C29H27FN8O2S2 and a molecular weight of 602.72 g/mol. Its IUPAC name is [3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID155511649
Molecular FormulaC29H27FN8O2S2
Molecular Weight602.72 g/mol
Exact Mass602.17
IUPAC Name[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC(=O)CCSC(=S)NCc4cccnc4)cc3)ncc2F)c1
InChIInChI=1S/C29H27FN8O2S2/c1-2-25(39)35-22-6-3-7-23(15-22)36-27-24(30)18-32-28(38-27)37-21-10-8-20(9-11-21)34-26(40)12-14-42-29(41)33-17-19-5-4-13-31-16-19/h2-11,13,15-16,18H,1,12,14,17H2,(H,33,41)(H,34,40)(H,35,39)(H2,32,36,37,38)
InChIKeyVDLYUTZHDZRTLO-UHFFFAOYSA-N
XLogP5.76
TPSA132.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 55.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of [3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate (CID 155511649) is [3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for [3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for [3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC(=O)CCSC(=S)NCc4cccnc4)cc3)ncc2F)c1.
What is the InChIKey of [3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is VDLYUTZHDZRTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O2S2/c1-2-25(39)35-22-6-3-7-23(15-22)36-27-24(30)18-32-28(38-27)37-21-10-8-20(9-11-21)34-26(40)12-14-42-29(41)33-17-19-5-4-13-31-16-19/h2-11,13,15-16,18H,1,12,14,17H2,(H,33,41)(H,34,40)(H,35,39)(H2,32,36,37,38).
What are the key properties of [3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 602.72 g/mol, XLogP of 5.76, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 155511649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).