4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine

About 4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine

4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine (PubChem CID 166694644) has the molecular formula C29H35F2N7O and a molecular weight of 535.64 g/mol. Its IUPAC name is 4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name	4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine
PubChem CID	166694644
Molecular Formula	C29H35F2N7O
Molecular Weight	535.64 g/mol
Exact Mass	535.29
IUPAC Name	4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine
SMILES	C=CCNc1cc(Nc2nccc(-c3cn(C)c4c(C)c(F)cc(F)c34)n2)c(OC)cc1N(C)CCN(C)C
InChI	InChI=1S/C29H35F2N7O/c1-8-10-32-23-15-24(26(39-7)16-25(23)37(5)13-12-36(3)4)35-29-33-11-9-22(34-29)19-17-38(6)28-18(2)20(30)14-21(31)27(19)28/h8-9,11,14-17,32H,1,10,12-13H2,2-7H3,(H,33,34,35)
InChIKey	SJLCHCDORISWDT-UHFFFAOYSA-N
XLogP	5.57
TPSA	70.48 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine?

The IUPAC name of 4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine (CID 166694644) is 4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine.

What is the SMILES notation for 4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine?

The canonical SMILES for 4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine is C=CCNc1cc(Nc2nccc(-c3cn(C)c4c(C)c(F)cc(F)c34)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of 4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine?

The InChIKey is SJLCHCDORISWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O/c1-8-10-32-23-15-24(26(39-7)16-25(23)37(5)13-12-36(3)4)35-29-33-11-9-22(34-29)19-17-38(6)28-18(2)20(30)14-21(31)27(19)28/h8-9,11,14-17,32H,1,10,12-13H2,2-7H3,(H,33,34,35).

What are the key properties of 4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine?

4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine has a molecular weight of 535.64 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(4,6-difluoro-1,7-dimethylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine is sourced from PubChem (CID 166694644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).