3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

C23H24FN5O4 — CID 156760101

IUPAC3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)[nH]c1C(=O)O
InChIInChI=1S/C23H24FN5O4/c1-4-33-19-10-17(28-21(19)23(30)31)16-11-20(27-12-26-16)25-7-8-29-13(2)9-14-18(32-3)6-5-15(24)22(14)29/h5-6,9-12,28H,4,7-8H2,1-3H3,(H,30,31)(H,25,26,27)
InChIKeyYPEVJIGJQYDNHM-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.09
Rot. Bonds9

About 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 156760101) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID156760101
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)[nH]c1C(=O)O
InChIInChI=1S/C23H24FN5O4/c1-4-33-19-10-17(28-21(19)23(30)31)16-11-20(27-12-26-16)25-7-8-29-13(2)9-14-18(32-3)6-5-15(24)22(14)29/h5-6,9-12,28H,4,7-8H2,1-3H3,(H,30,31)(H,25,26,27)
InChIKeyYPEVJIGJQYDNHM-UHFFFAOYSA-N
XLogP4.09
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (CID 156760101) is 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)[nH]c1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is YPEVJIGJQYDNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-4-33-19-10-17(28-21(19)23(30)31)16-11-20(27-12-26-16)25-7-8-29-13(2)9-14-18(32-3)6-5-15(24)22(14)29/h5-6,9-12,28H,4,7-8H2,1-3H3,(H,30,31)(H,25,26,27).
What are the key properties of 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 156760101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).