2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile

C31H31N5O2S — CID 166876953

About 2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile

2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile (PubChem CID 166876953) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile
• PubChem CID: 166876953
• Molecular Formula: C31H31N5O2S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.22
• IUPAC Name: 2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile
• SMILES: CC(c1cccc(-c2ncc(OCC3CCNCC3)cn2)c1)N(C)c1sc2ccc(C#N)cc2c1/C=C\C=O
• InChI: InChI=1S/C31H31N5O2S/c1-21(36(2)31-27(7-4-14-37)28-15-23(17-32)8-9-29(28)39-31)24-5-3-6-25(16-24)30-34-18-26(19-35-30)38-20-22-10-12-33-13-11-22/h3-9,14-16,18-19,21-22,33H,10-13,20H2,1-2H3/b7-4-
• InChIKey: ULFBYDNVJIASSL-DAXSKMNVSA-N
• XLogP: 6.02
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile?

The IUPAC name of 2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile (CID 166876953) is 2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile.

What is the SMILES notation for 2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile?

The canonical SMILES for 2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile is CC(c1cccc(-c2ncc(OCC3CCNCC3)cn2)c1)N(C)c1sc2ccc(C#N)cc2c1/C=C\C=O.

What is the InChIKey of 2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile?

The InChIKey is ULFBYDNVJIASSL-DAXSKMNVSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-21(36(2)31-27(7-4-14-37)28-15-23(17-32)8-9-29(28)39-31)24-5-3-6-25(16-24)30-34-18-26(19-35-30)38-20-22-10-12-33-13-11-22/h3-9,14-16,18-19,21-22,33H,10-13,20H2,1-2H3/b7-4-.

What are the key properties of 2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile?

2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile has a molecular weight of 537.69 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 166876953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).