7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate — IUPAC name, SMILES, InChIKey & properties

Name: 7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate

7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate (PubChem CID 123755822) has the molecular formula C88H79N19O9 and a molecular weight of 1546.72 g/mol. Its IUPAC name is 7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate.

Molecular Properties

Compound Name	7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate
PubChem CID	123755822
Molecular Formula	C88H79N19O9
Molecular Weight	1546.72 g/mol
Exact Mass	1545.63
IUPAC Name	7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate
SMILES	C1=Cc2c(cccc2Nc2ncc3ccn(-c4ccccn4)c3n2)C1.CCc1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cc1.COC(=O)CCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.c1ccc(-n2ccc3cnc(Nc4ccc5[nH]ccc5c4)nc32)nc1
InChI	InChI=1S/C26H26N4O6.C23H24N4O3.C20H15N5.C19H14N6/c1-33-21-13-18(14-22(34-2)24(21)36-4)28-26-27-15-17-10-11-30(25(17)29-26)19-7-5-6-16(12-19)20(31)8-9-23(32)35-3;1-5-15-6-8-18(9-7-15)27-11-10-16-14-24-23(26-22(16)27)25-17-12-19(28-2)21(30-4)20(13-17)29-3;1-2-11-21-18(9-1)25-12-10-15-13-22-20(24-19(15)25)23-17-8-4-6-14-5-3-7-16(14)17;1-2-8-21-17(3-1)25-10-7-14-12-22-19(24-18(14)25)23-15-4-5-16-13(11-15)6-9-20-16/h5-7,10-15H,8-9H2,1-4H3,(H,27,28,29);6-14H,5H2,1-4H3,(H,24,25,26);1-4,6-13H,5H2,(H,22,23,24);1-12,20H,(H,22,23,24)
InChIKey	JWQBLKWWMJEDQT-UHFFFAOYSA-N
XLogP	17.25
TPSA	311.28 Å²
H-Bond Donors	5
H-Bond Acceptors	27
Rotatable Bonds	23
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1546.72
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Analyze 7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate?

The IUPAC name of 7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate (CID 123755822) is 7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate.

What is the SMILES notation for 7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate?

The canonical SMILES for 7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate is C1=Cc2c(cccc2Nc2ncc3ccn(-c4ccccn4)c3n2)C1.CCc1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cc1.COC(=O)CCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.c1ccc(-n2ccc3cnc(Nc4ccc5[nH]ccc5c4)nc32)nc1.

What is the InChIKey of 7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate?

The InChIKey is JWQBLKWWMJEDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6.C23H24N4O3.C20H15N5.C19H14N6/c1-33-21-13-18(14-22(34-2)24(21)36-4)28-26-27-15-17-10-11-30(25(17)29-26)19-7-5-6-16(12-19)20(31)8-9-23(32)35-3;1-5-15-6-8-18(9-7-15)27-11-10-16-14-24-23(26-22(16)27)25-17-12-19(28-2)21(30-4)20(13-17)29-3;1-2-11-21-18(9-1)25-12-10-15-13-22-20(24-19(15)25)23-17-8-4-6-14-5-3-7-16(14)17;1-2-8-21-17(3-1)25-10-7-14-12-22-19(24-18(14)25)23-15-4-5-16-13(11-15)6-9-20-16/h5-7,10-15H,8-9H2,1-4H3,(H,27,28,29);6-14H,5H2,1-4H3,(H,24,25,26);1-4,6-13H,5H2,(H,22,23,24);1-12,20H,(H,22,23,24).

What are the key properties of 7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate?

Where does this data come from?

All data for 7-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-inden-4-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-(1H-indol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;methyl 4-oxo-4-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]butanoate is sourced from PubChem (CID 123755822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).