(E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide

About (E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide

(E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide (PubChem CID 171103772) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is (E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide.

Molecular Properties

Compound Name	(E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide
PubChem CID	171103772
Molecular Formula	C27H29FN6O3
Molecular Weight	504.57 g/mol
Exact Mass	504.23
IUPAC Name	(E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide
SMILES	C/C=C/C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCO
InChI	InChI=1S/C27H29FN6O3/c1-5-6-26(36)30-21-14-22(25(37-4)15-24(21)33(2)11-12-35)32-27-29-10-9-20(31-27)19-16-34(3)23-8-7-17(28)13-18(19)23/h5-10,13-16,35H,11-12H2,1-4H3,(H,30,36)(H,29,31,32)/b6-5+
InChIKey	XUDNODPDOKIWRV-AATRIKPKSA-N
XLogP	4.47
TPSA	104.54 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide?

The IUPAC name of (E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide (CID 171103772) is (E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide.

What is the SMILES notation for (E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide?

The canonical SMILES for (E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide is C/C=C/C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCO.

What is the InChIKey of (E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide?

The InChIKey is XUDNODPDOKIWRV-AATRIKPKSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-5-6-26(36)30-21-14-22(25(37-4)15-24(21)33(2)11-12-35)32-27-29-10-9-20(31-27)19-16-34(3)23-8-7-17(28)13-18(19)23/h5-10,13-16,35H,11-12H2,1-4H3,(H,30,36)(H,29,31,32)/b6-5+.

What are the key properties of (E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide?

(E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide has a molecular weight of 504.57 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 171103772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).