5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

C24H25N7O3S — CID 88902536

About 5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 88902536) has the molecular formula C24H25N7O3S and a molecular weight of 491.58 g/mol. Its IUPAC name is 5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
• PubChem CID: 88902536
• Molecular Formula: C24H25N7O3S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.17
• IUPAC Name: 5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
• SMILES: C=CCONc1ccc(OCc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)cc1
• InChI: InChI=1S/C24H25N7O3S/c1-2-9-34-30-17-3-5-18(6-4-17)33-15-19-12-20-21(35-19)23(31-7-10-32-11-8-31)29-22(28-20)16-13-26-24(25)27-14-16/h2-6,12-14,30H,1,7-11,15H2,(H2,25,26,27)
• InChIKey: KCIIPBMKZNGHDS-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 120.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 88902536) is 5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is C=CCONc1ccc(OCc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)cc1.

What is the InChIKey of 5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?

The InChIKey is KCIIPBMKZNGHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S/c1-2-9-34-30-17-3-5-18(6-4-17)33-15-19-12-20-21(35-19)23(31-7-10-32-11-8-31)29-22(28-20)16-13-26-24(25)27-14-16/h2-6,12-14,30H,1,7-11,15H2,(H2,25,26,27).

What are the key properties of 5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?

5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 491.58 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-morpholin-4-yl-6-[[4-(prop-2-enoxyamino)phenoxy]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 88902536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).