1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile

C29H31N9O2 — CID 170205936

About 1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile

1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile (PubChem CID 170205936) has the molecular formula C29H31N9O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile
• PubChem CID: 170205936
• Molecular Formula: C29H31N9O2
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.26
• IUPAC Name: 1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile
• SMILES: CCC(=O)c1cnc(Nc2ccc(CN3CC(C#N)C3)cn2)cc1N(C)c1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C29H31N9O2/c1-5-25(39)22-14-32-27(34-26-10-9-19(13-31-26)15-38-16-20(12-30)17-38)11-24(22)37(3)23-8-6-7-21(28(23)40-4)29-33-18-36(2)35-29/h6-11,13-14,18,20H,5,15-17H2,1-4H3,(H,31,32,34)
• InChIKey: MXCDCQFSEOCEPO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 125.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile (CID 170205936) is 1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile.

What is the SMILES notation for 1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile is CCC(=O)c1cnc(Nc2ccc(CN3CC(C#N)C3)cn2)cc1N(C)c1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile?

The InChIKey is MXCDCQFSEOCEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O2/c1-5-25(39)22-14-32-27(34-26-10-9-19(13-31-26)15-38-16-20(12-30)17-38)11-24(22)37(3)23-8-6-7-21(28(23)40-4)29-33-18-36(2)35-29/h6-11,13-14,18,20H,5,15-17H2,1-4H3,(H,31,32,34).

What are the key properties of 1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile?

1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile has a molecular weight of 537.63 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]methyl]azetidine-3-carbonitrile is sourced from PubChem (CID 170205936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).