3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid

C26H31N9O3 — CID 66745466

IUPAC3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid
SMILESN#Cc1cnc(Nc2cc(NCC3CCCN(C(=O)O)C3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1
InChIInChI=1S/C26H31N9O3/c27-11-21-13-30-25(15-28-21)32-24-10-22(29-12-19-2-1-4-35(17-19)26(36)37)23(14-31-24)34-5-3-20(18-34)16-33-6-8-38-9-7-33/h3,5,10,13-15,18-19H,1-2,4,6-9,12,16-17H2,(H,36,37)(H2,29,30,31,32)
InChIKeyGUCMCMOPMQCBIG-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.91
Rot. Bonds8

About 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid

3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 66745466) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID66745466
Molecular FormulaC26H31N9O3
Molecular Weight517.59 g/mol
Exact Mass517.25
IUPAC Name3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid
SMILESN#Cc1cnc(Nc2cc(NCC3CCCN(C(=O)O)C3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1
InChIInChI=1S/C26H31N9O3/c27-11-21-13-30-25(15-28-21)32-24-10-22(29-12-19-2-1-4-35(17-19)26(36)37)23(14-31-24)34-5-3-20(18-34)16-33-6-8-38-9-7-33/h3,5,10,13-15,18-19H,1-2,4,6-9,12,16-17H2,(H,36,37)(H2,29,30,31,32)
InChIKeyGUCMCMOPMQCBIG-UHFFFAOYSA-N
XLogP2.91
TPSA144.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid (CID 66745466) is 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid is N#Cc1cnc(Nc2cc(NCC3CCCN(C(=O)O)C3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1.
What is the InChIKey of 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is GUCMCMOPMQCBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O3/c27-11-21-13-30-25(15-28-21)32-24-10-22(29-12-19-2-1-4-35(17-19)26(36)37)23(14-31-24)34-5-3-20(18-34)16-33-6-8-38-9-7-33/h3,5,10,13-15,18-19H,1-2,4,6-9,12,16-17H2,(H,36,37)(H2,29,30,31,32).
What are the key properties of 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid?
3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 517.59 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66745466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).