N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide

About N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide

N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide (PubChem CID 166774304) has the molecular formula C30H39N7O and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide
PubChem CID	166774304
Molecular Formula	C30H39N7O
Molecular Weight	513.69 g/mol
Exact Mass	513.32
IUPAC Name	N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide
SMILES	C=C(C(=O)Nc1ccc(N(C)CCN(C)C)nc1)c1cc(-c2cncc(CN3CCCC3)c2)ccc1NC
InChI	InChI=1S/C30H39N7O/c1-22(30(38)34-26-9-11-29(33-20-26)36(5)15-14-35(3)4)27-17-24(8-10-28(27)31-2)25-16-23(18-32-19-25)21-37-12-6-7-13-37/h8-11,16-20,31H,1,6-7,12-15,21H2,2-5H3,(H,34,38)
InChIKey	AMJYWOCESJLJDT-UHFFFAOYSA-N
XLogP	4.43
TPSA	76.63 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide?

The IUPAC name of N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide (CID 166774304) is N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide is C=C(C(=O)Nc1ccc(N(C)CCN(C)C)nc1)c1cc(-c2cncc(CN3CCCC3)c2)ccc1NC.

What is the InChIKey of N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide?

The InChIKey is AMJYWOCESJLJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O/c1-22(30(38)34-26-9-11-29(33-20-26)36(5)15-14-35(3)4)27-17-24(8-10-28(27)31-2)25-16-23(18-32-19-25)21-37-12-6-7-13-37/h8-11,16-20,31H,1,6-7,12-15,21H2,2-5H3,(H,34,38).

What are the key properties of N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide?

N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 513.69 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166774304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).