3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide

C31H32N5O3+ — CID 102225236

About 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide

3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide (PubChem CID 102225236) has the molecular formula C31H32N5O3+ and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide
• PubChem CID: 102225236
• Molecular Formula: C31H32N5O3+
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.25
• IUPAC Name: 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide
• SMILES: CN(C)CCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3[nH+]cnc(N[C@H](CO)c4ccccc4)c23)c1
• InChI: InChI=1S/C31H31N5O3/c1-36(2)17-16-26(38)34-24-15-9-14-23(18-24)27-28-30(35-25(19-37)21-10-5-3-6-11-21)32-20-33-31(28)39-29(27)22-12-7-4-8-13-22/h3-15,18,20,25,37H,16-17,19H2,1-2H3,(H,34,38)(H,32,33,35)/p+1/t25-/m1/s1
• InChIKey: ASCVQXWPIHGQIB-RUZDIDTESA-O
• XLogP: 5.01
• TPSA: 104.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide?

The IUPAC name of 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide (CID 102225236) is 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide.

What is the SMILES notation for 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide?

The canonical SMILES for 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide is CN(C)CCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3[nH+]cnc(N[C@H](CO)c4ccccc4)c23)c1.

What is the InChIKey of 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide?

The InChIKey is ASCVQXWPIHGQIB-RUZDIDTESA-O. The full InChI is InChI=1S/C31H31N5O3/c1-36(2)17-16-26(38)34-24-15-9-14-23(18-24)27-28-30(35-25(19-37)21-10-5-3-6-11-21)32-20-33-31(28)39-29(27)22-12-7-4-8-13-22/h3-15,18,20,25,37H,16-17,19H2,1-2H3,(H,34,38)(H,32,33,35)/p+1/t25-/m1/s1.

What are the key properties of 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide?

3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide has a molecular weight of 522.63 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-1-ium-5-yl]phenyl]propanamide is sourced from PubChem (CID 102225236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).