N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide

C29H30N6O2S — CID 162656385

About N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide (PubChem CID 162656385) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 162656385
• Molecular Formula: C29H30N6O2S
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.22
• IUPAC Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1CCSCC1
• InChI: InChI=1S/C29H30N6O2S/c1-3-28(36)31-23-16-24(27(37-2)17-26(23)34-12-14-38-15-13-34)33-29-30-11-10-22(32-29)21-18-35(19-8-9-19)25-7-5-4-6-20(21)25/h3-7,10-11,16-19H,1,8-9,12-15H2,2H3,(H,31,36)(H,30,32,33)
• InChIKey: SEUPRPQSYFGJFS-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide (CID 162656385) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1CCSCC1.

What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is SEUPRPQSYFGJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-3-28(36)31-23-16-24(27(37-2)17-26(23)34-12-14-38-15-13-34)33-29-30-11-10-22(32-29)21-18-35(19-8-9-19)25-7-5-4-6-20(21)25/h3-7,10-11,16-19H,1,8-9,12-15H2,2H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide?

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 526.67 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 162656385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).