2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine

C24H20FN5O3S — CID 167294846

IUPAC2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine
SMILESC=NNc1c(-c2ccc3c(c2)=CS(=O)(=O)C=3)cn/c(=N\Cc2c(F)ccc3c2[C@H]2C[C@H]2O3)n1C
InChIInChI=1S/C24H20FN5O3S/c1-26-29-23-17(13-3-4-14-11-34(31,32)12-15(14)7-13)9-27-24(30(23)2)28-10-18-19(25)5-6-20-22(18)16-8-21(16)33-20/h3-7,9,11-12,16,21,29H,1,8,10H2,2H3/b28-24+/t16-,21+/m0/s1
InChIKeyJANYDNPQUWNGLA-BAIBQZHCSA-N
MW477.52 g/mol
LogP1.51
Rot. Bonds5

About 2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine

2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine (PubChem CID 167294846) has the molecular formula C24H20FN5O3S and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine
PubChem CID167294846
Molecular FormulaC24H20FN5O3S
Molecular Weight477.52 g/mol
Exact Mass477.13
IUPAC Name2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine
SMILESC=NNc1c(-c2ccc3c(c2)=CS(=O)(=O)C=3)cn/c(=N\Cc2c(F)ccc3c2[C@H]2C[C@H]2O3)n1C
InChIInChI=1S/C24H20FN5O3S/c1-26-29-23-17(13-3-4-14-11-34(31,32)12-15(14)7-13)9-27-24(30(23)2)28-10-18-19(25)5-6-20-22(18)16-8-21(16)33-20/h3-7,9,11-12,16,21,29H,1,8,10H2,2H3/b28-24+/t16-,21+/m0/s1
InChIKeyJANYDNPQUWNGLA-BAIBQZHCSA-N
XLogP1.51
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine?
The IUPAC name of 2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine (CID 167294846) is 2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine.
What is the SMILES notation for 2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine?
The canonical SMILES for 2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine is C=NNc1c(-c2ccc3c(c2)=CS(=O)(=O)C=3)cn/c(=N\Cc2c(F)ccc3c2[C@H]2C[C@H]2O3)n1C.
What is the InChIKey of 2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine?
The InChIKey is JANYDNPQUWNGLA-BAIBQZHCSA-N. The full InChI is InChI=1S/C24H20FN5O3S/c1-26-29-23-17(13-3-4-14-11-34(31,32)12-15(14)7-13)9-27-24(30(23)2)28-10-18-19(25)5-6-20-22(18)16-8-21(16)33-20/h3-7,9,11-12,16,21,29H,1,8,10H2,2H3/b28-24+/t16-,21+/m0/s1.
What are the key properties of 2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine?
2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine has a molecular weight of 477.52 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine is sourced from PubChem (CID 167294846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).