N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide

C27H28N6O2S — CID 146395976

About N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide

N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 146395976) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 146395976
• Molecular Formula: C27H28N6O2S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
• SMILES: C/N=C/c1cccc(CCN(C)C(=O)c2csc3nc(-c4ccccn4)nc(N4CCOCC4)c23)c1
• InChI: InChI=1S/C27H28N6O2S/c1-28-17-20-7-5-6-19(16-20)9-11-32(2)27(34)21-18-36-26-23(21)25(33-12-14-35-15-13-33)30-24(31-26)22-8-3-4-10-29-22/h3-8,10,16-18H,9,11-15H2,1-2H3/b28-17+
• InChIKey: MWUWLRCMYXKYRF-OGLMXYFKSA-N
• XLogP: 3.95
• TPSA: 83.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide (CID 146395976) is N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide is C/N=C/c1cccc(CCN(C)C(=O)c2csc3nc(-c4ccccn4)nc(N4CCOCC4)c23)c1.

What is the InChIKey of N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is MWUWLRCMYXKYRF-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-28-17-20-7-5-6-19(16-20)9-11-32(2)27(34)21-18-36-26-23(21)25(33-12-14-35-15-13-33)30-24(31-26)22-8-3-4-10-29-22/h3-8,10,16-18H,9,11-15H2,1-2H3/b28-17+.

What are the key properties of N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?

N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-[3-(methyliminomethyl)phenyl]ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 146395976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).