2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

C33H26ClN7O — CID 135176366

About 2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 135176366) has the molecular formula C33H26ClN7O and a molecular weight of 572.07 g/mol. Its IUPAC name is 2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
• PubChem CID: 135176366
• Molecular Formula: C33H26ClN7O
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
• SMILES: Cc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(Nc2nccc3nccnc23)c1Cl
• InChI: InChI=1S/C33H26ClN7O/c1-20-23(25-8-5-9-26(29(25)34)39-32-30-27(10-11-38-32)36-12-13-37-30)6-4-7-24(20)33-40-28-17-21(19-41-14-2-3-15-41)16-22(18-35)31(28)42-33/h4-13,16-17H,2-3,14-15,19H2,1H3,(H,38,39)
• InChIKey: KOHRIEQLMJUZCP-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?

The IUPAC name of 2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (CID 135176366) is 2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.

What is the SMILES notation for 2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?

The canonical SMILES for 2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is Cc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(Nc2nccc3nccnc23)c1Cl.

What is the InChIKey of 2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?

The InChIKey is KOHRIEQLMJUZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN7O/c1-20-23(25-8-5-9-26(29(25)34)39-32-30-27(10-11-38-32)36-12-13-37-30)6-4-7-24(20)33-40-28-17-21(19-41-14-2-3-15-41)16-22(18-35)31(28)42-33/h4-13,16-17H,2-3,14-15,19H2,1H3,(H,38,39).

What are the key properties of 2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?

2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 572.07 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 135176366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).