3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

About 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 163962628) has the molecular formula C28H32N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name	3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID	163962628
Molecular Formula	C28H32N6O2
Molecular Weight	486.62 g/mol
Exact Mass	486.27
IUPAC Name	3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILES	[2H]C([2H])=CC(=O)Nc1cc(Nc2nccc(C3=CCc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChI	InChI=1S/C28H32N6O2/c1-6-27(35)30-23-17-24(26(36-5)18-25(23)34(4)16-15-33(2)3)32-28-29-14-13-22(31-28)21-12-11-19-9-7-8-10-20(19)21/h6-10,12-14,17-18H,1,11,15-16H2,2-5H3,(H,30,35)(H,29,31,32)/i1D2
InChIKey	BBVJTLXQJQVNNZ-DICFDUPASA-N
XLogP	4.34
TPSA	82.62 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	4.34
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 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 163962628) is 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is [2H]C([2H])=CC(=O)Nc1cc(Nc2nccc(C3=CCc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is BBVJTLXQJQVNNZ-DICFDUPASA-N. The full InChI is InChI=1S/C28H32N6O2/c1-6-27(35)30-23-17-24(26(36-5)18-25(23)34(4)16-15-33(2)3)32-28-29-14-13-22(31-28)21-12-11-19-9-7-8-10-20(19)21/h6-10,12-14,17-18H,1,11,15-16H2,2-5H3,(H,30,35)(H,29,31,32)/i1D2.

What are the key properties of 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 486.62 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 163962628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).