6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile

C33H38N6O2 — CID 42640595

IUPAC6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1-c1ccc(OCCN2CCC(N3CCOCC3)CC2)cc1
InChIInChI=1S/C33H38N6O2/c1-23-29-9-12-35-31(29)8-7-30(23)37-33-26(21-34)22-36-24(2)32(33)25-3-5-28(6-4-25)41-20-15-38-13-10-27(11-14-38)39-16-18-40-19-17-39/h3-9,12,22,27,35H,10-11,13-20H2,1-2H3,(H,36,37)
InChIKeyGHZUXRMPADIBNM-UHFFFAOYSA-N
MW550.71 g/mol
LogP5.64
Rot. Bonds8

About 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile

6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile (PubChem CID 42640595) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
PubChem CID42640595
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Name6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1-c1ccc(OCCN2CCC(N3CCOCC3)CC2)cc1
InChIInChI=1S/C33H38N6O2/c1-23-29-9-12-35-31(29)8-7-30(23)37-33-26(21-34)22-36-24(2)32(33)25-3-5-28(6-4-25)41-20-15-38-13-10-27(11-14-38)39-16-18-40-19-17-39/h3-9,12,22,27,35H,10-11,13-20H2,1-2H3,(H,36,37)
InChIKeyGHZUXRMPADIBNM-UHFFFAOYSA-N
XLogP5.64
TPSA89.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile (CID 42640595) is 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile is Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1-c1ccc(OCCN2CCC(N3CCOCC3)CC2)cc1.
What is the InChIKey of 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The InChIKey is GHZUXRMPADIBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-23-29-9-12-35-31(29)8-7-30(23)37-33-26(21-34)22-36-24(2)32(33)25-3-5-28(6-4-25)41-20-15-38-13-10-27(11-14-38)39-16-18-40-19-17-39/h3-9,12,22,27,35H,10-11,13-20H2,1-2H3,(H,36,37).
What are the key properties of 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile has a molecular weight of 550.71 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 42640595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).