[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea

C23H25FN6O3S — CID 135333473

IUPAC[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)sc1NC(N)=O
InChIInChI=1S/C23H25FN6O3S/c1-4-33-18-11-19(34-22(18)29-23(25)31)16-10-20(28-12-27-16)26-7-8-30-13(2)9-14-17(32-3)6-5-15(24)21(14)30/h5-6,9-12H,4,7-8H2,1-3H3,(H3,25,29,31)(H,26,27,28)
InChIKeyYVKKQEPGRVRFIF-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.62
Rot. Bonds9

About [3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea

[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea (PubChem CID 135333473) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is [3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea.

Molecular Properties

Compound Name[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea
PubChem CID135333473
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)sc1NC(N)=O
InChIInChI=1S/C23H25FN6O3S/c1-4-33-18-11-19(34-22(18)29-23(25)31)16-10-20(28-12-27-16)26-7-8-30-13(2)9-14-17(32-3)6-5-15(24)21(14)30/h5-6,9-12H,4,7-8H2,1-3H3,(H3,25,29,31)(H,26,27,28)
InChIKeyYVKKQEPGRVRFIF-UHFFFAOYSA-N
XLogP4.62
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea?
The IUPAC name of [3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea (CID 135333473) is [3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea.
What is the SMILES notation for [3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea?
The canonical SMILES for [3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea is CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)sc1NC(N)=O.
What is the InChIKey of [3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea?
The InChIKey is YVKKQEPGRVRFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-4-33-18-11-19(34-22(18)29-23(25)31)16-10-20(28-12-27-16)26-7-8-30-13(2)9-14-17(32-3)6-5-15(24)21(14)30/h5-6,9-12H,4,7-8H2,1-3H3,(H3,25,29,31)(H,26,27,28).
What are the key properties of [3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea?
[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea has a molecular weight of 484.56 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]urea is sourced from PubChem (CID 135333473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).