2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile

C38H37N7O — CID 175787370

IUPAC2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
SMILESCNCc1cnc2c(Nc3cccc(-c4cccc(-c5nc6cc(CN7CC[C@@H](C)C7)cc(C#N)c6o5)c4C)c3C)nccc2c1
InChIInChI=1S/C38H37N7O/c1-23-12-14-45(21-23)22-26-15-29(18-39)36-34(17-26)44-38(46-36)32-9-5-7-30(24(32)2)31-8-6-10-33(25(31)3)43-37-35-28(11-13-41-37)16-27(19-40-4)20-42-35/h5-11,13,15-17,20,23,40H,12,14,19,21-22H2,1-4H3,(H,41,43)/t23-/m1/s1
InChIKeyQIWYZMOQZULWCA-HSZRJFAPSA-N
MW607.76 g/mol
LogP7.90
Rot. Bonds8

About 2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile

2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 175787370) has the molecular formula C38H37N7O and a molecular weight of 607.76 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
PubChem CID175787370
Molecular FormulaC38H37N7O
Molecular Weight607.76 g/mol
Exact Mass607.31
IUPAC Name2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
SMILESCNCc1cnc2c(Nc3cccc(-c4cccc(-c5nc6cc(CN7CC[C@@H](C)C7)cc(C#N)c6o5)c4C)c3C)nccc2c1
InChIInChI=1S/C38H37N7O/c1-23-12-14-45(21-23)22-26-15-29(18-39)36-34(17-26)44-38(46-36)32-9-5-7-30(24(32)2)31-8-6-10-33(25(31)3)43-37-35-28(11-13-41-37)16-27(19-40-4)20-42-35/h5-11,13,15-17,20,23,40H,12,14,19,21-22H2,1-4H3,(H,41,43)/t23-/m1/s1
InChIKeyQIWYZMOQZULWCA-HSZRJFAPSA-N
XLogP7.90
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile (CID 175787370) is 2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile is CNCc1cnc2c(Nc3cccc(-c4cccc(-c5nc6cc(CN7CC[C@@H](C)C7)cc(C#N)c6o5)c4C)c3C)nccc2c1.
What is the InChIKey of 2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is QIWYZMOQZULWCA-HSZRJFAPSA-N. The full InChI is InChI=1S/C38H37N7O/c1-23-12-14-45(21-23)22-26-15-29(18-39)36-34(17-26)44-38(46-36)32-9-5-7-30(24(32)2)31-8-6-10-33(25(31)3)43-37-35-28(11-13-41-37)16-27(19-40-4)20-42-35/h5-11,13,15-17,20,23,40H,12,14,19,21-22H2,1-4H3,(H,41,43)/t23-/m1/s1.
What are the key properties of 2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile?
2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 607.76 g/mol, XLogP of 7.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 175787370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).