5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine

C25H33N7 — CID 66646829

IUPAC5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(Cc2cnc3[nH]ccc3c2)CC1.c1cc2cc(CN3CCCC3)cnc2[nH]1
InChIInChI=1S/C13H18N4.C12H15N3/c1-16-4-6-17(7-5-16)10-11-8-12-2-3-14-13(12)15-9-11;1-2-6-15(5-1)9-10-7-11-3-4-13-12(11)14-8-10/h2-3,8-9H,4-7,10H2,1H3,(H,14,15);3-4,7-8H,1-2,5-6,9H2,(H,13,14)
InChIKeyBSTVXVIIMCZBRL-UHFFFAOYSA-N
MW431.59 g/mol
LogP3.47
Rot. Bonds4

About 5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine

5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 66646829) has the molecular formula C25H33N7 and a molecular weight of 431.59 g/mol. Its IUPAC name is 5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID66646829
Molecular FormulaC25H33N7
Molecular Weight431.59 g/mol
Exact Mass431.28
IUPAC Name5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(Cc2cnc3[nH]ccc3c2)CC1.c1cc2cc(CN3CCCC3)cnc2[nH]1
InChIInChI=1S/C13H18N4.C12H15N3/c1-16-4-6-17(7-5-16)10-11-8-12-2-3-14-13(12)15-9-11;1-2-6-15(5-1)9-10-7-11-3-4-13-12(11)14-8-10/h2-3,8-9H,4-7,10H2,1H3,(H,14,15);3-4,7-8H,1-2,5-6,9H2,(H,13,14)
InChIKeyBSTVXVIIMCZBRL-UHFFFAOYSA-N
XLogP3.47
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine (CID 66646829) is 5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine is CN1CCN(Cc2cnc3[nH]ccc3c2)CC1.c1cc2cc(CN3CCCC3)cnc2[nH]1.
What is the InChIKey of 5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is BSTVXVIIMCZBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4.C12H15N3/c1-16-4-6-17(7-5-16)10-11-8-12-2-3-14-13(12)15-9-11;1-2-6-15(5-1)9-10-7-11-3-4-13-12(11)14-8-10/h2-3,8-9H,4-7,10H2,1H3,(H,14,15);3-4,7-8H,1-2,5-6,9H2,(H,13,14).
What are the key properties of 5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine?
5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 431.59 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 66646829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).