3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol

C25H29N7O2 — CID 86293581

IUPAC3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCC(c2cc3c(-c4cncc(NCc5cccnc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H29N7O2/c33-16-19(34)15-32-8-4-18(5-9-32)22-10-21-20(3-7-28-25(21)31-22)23-13-27-14-24(30-23)29-12-17-2-1-6-26-11-17/h1-3,6-7,10-11,13-14,18-19,33-34H,4-5,8-9,12,15-16H2,(H,28,31)(H,29,30)
InChIKeyOQDYQVQVVSUQNY-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.56
Rot. Bonds8

About 3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol

3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol (PubChem CID 86293581) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol
PubChem CID86293581
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCC(c2cc3c(-c4cncc(NCc5cccnc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H29N7O2/c33-16-19(34)15-32-8-4-18(5-9-32)22-10-21-20(3-7-28-25(21)31-22)23-13-27-14-24(30-23)29-12-17-2-1-6-26-11-17/h1-3,6-7,10-11,13-14,18-19,33-34H,4-5,8-9,12,15-16H2,(H,28,31)(H,29,30)
InChIKeyOQDYQVQVVSUQNY-UHFFFAOYSA-N
XLogP2.56
TPSA123.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol (CID 86293581) is 3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol is OCC(O)CN1CCC(c2cc3c(-c4cncc(NCc5cccnc5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol?
The InChIKey is OQDYQVQVVSUQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c33-16-19(34)15-32-8-4-18(5-9-32)22-10-21-20(3-7-28-25(21)31-22)23-13-27-14-24(30-23)29-12-17-2-1-6-26-11-17/h1-3,6-7,10-11,13-14,18-19,33-34H,4-5,8-9,12,15-16H2,(H,28,31)(H,29,30).
What are the key properties of 3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol?
3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol has a molecular weight of 459.55 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[6-(pyridin-3-ylmethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 86293581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).