(4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H26N5O2+ — CID 7348776

About (4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 7348776) has the molecular formula C21H26N5O2+ and a molecular weight of 380.47 g/mol. Its IUPAC name is (4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 7348776
• Molecular Formula: C21H26N5O2+
• Molecular Weight: 380.47 g/mol
• Exact Mass: 380.21
• IUPAC Name: (4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: Cc1cc(C)c([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1C[NH+]1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-12-8-13(2)16(9-15(12)11-26-4-6-27-7-5-26)19-17(10-22)20(23)28-21-18(19)14(3)24-25-21/h8-9,19H,4-7,11,23H2,1-3H3,(H,24,25)/p+1/t19-/m0/s1
• InChIKey: REIFMOBSVZOQAF-IBGZPJMESA-O
• XLogP: 0.97
• TPSA: 101.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.47
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of (4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 7348776) is (4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for (4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for (4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1cc(C)c([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1C[NH+]1CCOCC1.

What is the InChIKey of (4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is REIFMOBSVZOQAF-IBGZPJMESA-O. The full InChI is InChI=1S/C21H25N5O2/c1-12-8-13(2)16(9-15(12)11-26-4-6-27-7-5-26)19-17(10-22)20(23)28-21-18(19)14(3)24-25-21/h8-9,19H,4-7,11,23H2,1-3H3,(H,24,25)/p+1/t19-/m0/s1.

What are the key properties of (4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

(4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 380.47 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 7348776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).