N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide

C25H25N7O3S — CID 58441649

About N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide

N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide (PubChem CID 58441649) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide
• PubChem CID: 58441649
• Molecular Formula: C25H25N7O3S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(COCc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)cc1
• InChI: InChI=1S/C25H25N7O3S/c1-2-21(33)29-18-5-3-16(4-6-18)14-35-15-19-11-20-22(36-19)24(32-7-9-34-10-8-32)31-23(30-20)17-12-27-25(26)28-13-17/h2-6,11-13H,1,7-10,14-15H2,(H,29,33)(H2,26,27,28)
• InChIKey: IUMAALPUBNFLOV-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 128.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide (CID 58441649) is N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(COCc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)cc1.

What is the InChIKey of N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide?

The InChIKey is IUMAALPUBNFLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-2-21(33)29-18-5-3-16(4-6-18)14-35-15-19-11-20-22(36-19)24(32-7-9-34-10-8-32)31-23(30-20)17-12-27-25(26)28-13-17/h2-6,11-13H,1,7-10,14-15H2,(H,29,33)(H2,26,27,28).

What are the key properties of N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide?

N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide has a molecular weight of 503.59 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methoxymethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 58441649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).