6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine

About 6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine

6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (PubChem CID 156759893) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name	6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
PubChem CID	156759893
Molecular Formula	C28H34FN5O3
Molecular Weight	507.61 g/mol
Exact Mass	507.26
IUPAC Name	6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
SMILES	CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)ccc1CNCCOC
InChI	InChI=1S/C28H34FN5O3/c1-5-37-26-15-20(6-7-21(26)17-30-11-13-35-3)24-16-27(33-18-32-24)31-10-12-34-19(2)14-22-25(36-4)9-8-23(29)28(22)34/h6-9,14-16,18,30H,5,10-13,17H2,1-4H3,(H,31,32,33)
InChIKey	MRHNVOLWOLPIHO-UHFFFAOYSA-N
XLogP	4.80
TPSA	82.46 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?

The IUPAC name of 6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (CID 156759893) is 6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.

What is the SMILES notation for 6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?

The canonical SMILES for 6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)ccc1CNCCOC.

What is the InChIKey of 6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?

The InChIKey is MRHNVOLWOLPIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-5-37-26-15-20(6-7-21(26)17-30-11-13-35-3)24-16-27(33-18-32-24)31-10-12-34-19(2)14-22-25(36-4)9-8-23(29)28(22)34/h6-9,14-16,18,30H,5,10-13,17H2,1-4H3,(H,31,32,33).

What are the key properties of 6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?

6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine has a molecular weight of 507.61 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-ethoxy-4-[(2-methoxyethylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 156759893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).