N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide (PubChem CID 166477656) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name	N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
PubChem CID	166477656
Molecular Formula	C26H29F2N7O
Molecular Weight	493.56 g/mol
Exact Mass	493.24
IUPAC Name	N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
SMILES	CCC(=O)Nc1cc(Nc2ncc(F)c(-c3c[nH]c4c(F)cccc34)n2)ccc1N(C)CCN(C)C
InChI	InChI=1S/C26H29F2N7O/c1-5-23(36)32-21-13-16(9-10-22(21)35(4)12-11-34(2)3)31-26-30-15-20(28)25(33-26)18-14-29-24-17(18)7-6-8-19(24)27/h6-10,13-15,29H,5,11-12H2,1-4H3,(H,32,36)(H,30,31,33)
InChIKey	QLRRDZZMPONNNB-UHFFFAOYSA-N
XLogP	4.99
TPSA	89.18 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide (CID 166477656) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide is CCC(=O)Nc1cc(Nc2ncc(F)c(-c3c[nH]c4c(F)cccc34)n2)ccc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide?

The InChIKey is QLRRDZZMPONNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O/c1-5-23(36)32-21-13-16(9-10-22(21)35(4)12-11-34(2)3)31-26-30-15-20(28)25(33-26)18-14-29-24-17(18)7-6-8-19(24)27/h6-10,13-15,29H,5,11-12H2,1-4H3,(H,32,36)(H,30,31,33).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide has a molecular weight of 493.56 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 166477656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).