4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C21H26N6O2 — CID 171362893

IUPAC4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCN1CCC(CNc2ccc(CNc3ccnc4[nH]c(C(=O)O)cc34)cn2)CC1
InChIInChI=1S/C21H26N6O2/c1-27-8-5-14(6-9-27)11-24-19-3-2-15(13-25-19)12-23-17-4-7-22-20-16(17)10-18(26-20)21(28)29/h2-4,7,10,13-14H,5-6,8-9,11-12H2,1H3,(H,24,25)(H,28,29)(H2,22,23,26)
InChIKeyXIQYYGQCOZPBCL-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.02
Rot. Bonds7

About 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 171362893) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID171362893
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCN1CCC(CNc2ccc(CNc3ccnc4[nH]c(C(=O)O)cc34)cn2)CC1
InChIInChI=1S/C21H26N6O2/c1-27-8-5-14(6-9-27)11-24-19-3-2-15(13-25-19)12-23-17-4-7-22-20-16(17)10-18(26-20)21(28)29/h2-4,7,10,13-14H,5-6,8-9,11-12H2,1H3,(H,24,25)(H,28,29)(H2,22,23,26)
InChIKeyXIQYYGQCOZPBCL-UHFFFAOYSA-N
XLogP3.02
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 171362893) is 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is CN1CCC(CNc2ccc(CNc3ccnc4[nH]c(C(=O)O)cc34)cn2)CC1.
What is the InChIKey of 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is XIQYYGQCOZPBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-27-8-5-14(6-9-27)11-24-19-3-2-15(13-25-19)12-23-17-4-7-22-20-16(17)10-18(26-20)21(28)29/h2-4,7,10,13-14H,5-6,8-9,11-12H2,1H3,(H,24,25)(H,28,29)(H2,22,23,26).
What are the key properties of 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 394.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 171362893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).