5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile

C35H31N7O3 — CID 175146090

About 5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile

5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 175146090) has the molecular formula C35H31N7O3 and a molecular weight of 597.68 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

• Compound Name: 5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile
• PubChem CID: 175146090
• Molecular Formula: C35H31N7O3
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.25
• IUPAC Name: 5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile
• SMILES: Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1nccc(-c2nc3cc(CO)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C35H31N7O3/c1-20-27(31-21(2)28(7-10-37-31)35-41-30-14-22(19-43)12-25(15-36)33(30)45-35)4-3-5-29(20)40-34-32-24(6-9-38-34)13-23(16-39-32)17-42-11-8-26(44)18-42/h3-7,9-10,12-14,16,26,43-44H,8,11,17-19H2,1-2H3,(H,38,40)/t26-/m1/s1
• InChIKey: NWLLHDGWHRPJPL-AREMUKBSSA-N
• XLogP: 5.79
• TPSA: 144.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile?

The IUPAC name of 5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile (CID 175146090) is 5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile.

What is the SMILES notation for 5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile?

The canonical SMILES for 5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1nccc(-c2nc3cc(CO)cc(C#N)c3o2)c1C.

What is the InChIKey of 5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile?

The InChIKey is NWLLHDGWHRPJPL-AREMUKBSSA-N. The full InChI is InChI=1S/C35H31N7O3/c1-20-27(31-21(2)28(7-10-37-31)35-41-30-14-22(19-43)12-25(15-36)33(30)45-35)4-3-5-29(20)40-34-32-24(6-9-38-34)13-23(16-39-32)17-42-11-8-26(44)18-42/h3-7,9-10,12-14,16,26,43-44H,8,11,17-19H2,1-2H3,(H,38,40)/t26-/m1/s1.

What are the key properties of 5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile?

5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 597.68 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 175146090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).