5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide

C23H29ClN8O5 — CID 91000206

About 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide

5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 91000206) has the molecular formula C23H29ClN8O5 and a molecular weight of 532.99 g/mol. Its IUPAC name is 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide
• PubChem CID: 91000206
• Molecular Formula: C23H29ClN8O5
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.19
• IUPAC Name: 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide
• SMILES: COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Nc2nc(Cl)ncc2C)o1
• InChI: InChI=1S/C23H29ClN8O5/c1-14-13-26-22(24)29-18(14)27-16-6-5-15(37-16)19(33)28-17-20(34-2)30-23(31-21(17)35-3)25-7-4-8-32-9-11-36-12-10-32/h5-6,13H,4,7-12H2,1-3H3,(H,28,33)(H,25,30,31)(H,26,27,29)
• InChIKey: NCVKZUBHGHJZBZ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 148.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide (CID 91000206) is 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide?

The canonical SMILES for 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide is COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Nc2nc(Cl)ncc2C)o1.

What is the InChIKey of 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide?

The InChIKey is NCVKZUBHGHJZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN8O5/c1-14-13-26-22(24)29-18(14)27-16-6-5-15(37-16)19(33)28-17-20(34-2)30-23(31-21(17)35-3)25-7-4-8-32-9-11-36-12-10-32/h5-6,13H,4,7-12H2,1-3H3,(H,28,33)(H,25,30,31)(H,26,27,29).

What are the key properties of 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide?

5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 532.99 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-N-[4,6-dimethoxy-2-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 91000206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).