1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine

C30H21N7 — CID 126561534

IUPAC1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1nc(-c2ccc(-n3ccc4cccnc43)cc2)nc(-c2ccc(-n3ccc4cccnc43)cc2)n1
InChIInChI=1S/C30H21N7/c1-20-33-27(21-6-10-25(11-7-21)36-18-14-23-4-2-16-31-29(23)36)35-28(34-20)22-8-12-26(13-9-22)37-19-15-24-5-3-17-32-30(24)37/h2-19H,1H3
InChIKeyPHGDEPJYDSMGIZ-UHFFFAOYSA-N
MW479.55 g/mol
LogP6.19
Rot. Bonds4

About 1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine

1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 126561534) has the molecular formula C30H21N7 and a molecular weight of 479.55 g/mol. Its IUPAC name is 1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine
PubChem CID126561534
Molecular FormulaC30H21N7
Molecular Weight479.55 g/mol
Exact Mass479.19
IUPAC Name1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1nc(-c2ccc(-n3ccc4cccnc43)cc2)nc(-c2ccc(-n3ccc4cccnc43)cc2)n1
InChIInChI=1S/C30H21N7/c1-20-33-27(21-6-10-25(11-7-21)36-18-14-23-4-2-16-31-29(23)36)35-28(34-20)22-8-12-26(13-9-22)37-19-15-24-5-3-17-32-30(24)37/h2-19H,1H3
InChIKeyPHGDEPJYDSMGIZ-UHFFFAOYSA-N
XLogP6.19
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine (CID 126561534) is 1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine is Cc1nc(-c2ccc(-n3ccc4cccnc43)cc2)nc(-c2ccc(-n3ccc4cccnc43)cc2)n1.
What is the InChIKey of 1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is PHGDEPJYDSMGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N7/c1-20-33-27(21-6-10-25(11-7-21)36-18-14-23-4-2-16-31-29(23)36)35-28(34-20)22-8-12-26(13-9-22)37-19-15-24-5-3-17-32-30(24)37/h2-19H,1H3.
What are the key properties of 1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine?
1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 479.55 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-6-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 126561534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).