[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol

C31H37N5O — CID 146274751

IUPAC[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(O)C5CCN(C)C5)cc4)c3c2)ccc1N1CCN(C)CC1
InChIInChI=1S/C31H37N5O/c1-21-16-24(8-9-29(21)36-14-12-34(2)13-15-36)26-17-27-28(19-33-31(27)32-18-26)22-4-6-23(7-5-22)30(37)25-10-11-35(3)20-25/h4-9,16-19,25,30,37H,10-15,20H2,1-3H3,(H,32,33)
InChIKeyHYSOTUXYDRENNF-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.94
Rot. Bonds5

About [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol

[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol (PubChem CID 146274751) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol.

Molecular Properties

Compound Name[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol
PubChem CID146274751
Molecular FormulaC31H37N5O
Molecular Weight495.67 g/mol
Exact Mass495.30
IUPAC Name[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(O)C5CCN(C)C5)cc4)c3c2)ccc1N1CCN(C)CC1
InChIInChI=1S/C31H37N5O/c1-21-16-24(8-9-29(21)36-14-12-34(2)13-15-36)26-17-27-28(19-33-31(27)32-18-26)22-4-6-23(7-5-22)30(37)25-10-11-35(3)20-25/h4-9,16-19,25,30,37H,10-15,20H2,1-3H3,(H,32,33)
InChIKeyHYSOTUXYDRENNF-UHFFFAOYSA-N
XLogP4.94
TPSA58.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol?
The IUPAC name of [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol (CID 146274751) is [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol.
What is the SMILES notation for [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol?
The canonical SMILES for [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(O)C5CCN(C)C5)cc4)c3c2)ccc1N1CCN(C)CC1.
What is the InChIKey of [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol?
The InChIKey is HYSOTUXYDRENNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O/c1-21-16-24(8-9-29(21)36-14-12-34(2)13-15-36)26-17-27-28(19-33-31(27)32-18-26)22-4-6-23(7-5-22)30(37)25-10-11-35(3)20-25/h4-9,16-19,25,30,37H,10-15,20H2,1-3H3,(H,32,33).
What are the key properties of [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol?
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol has a molecular weight of 495.67 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol is sourced from PubChem (CID 146274751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).