2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine

C21H23N7 — CID 88882259

IUPAC2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine
SMILESC#Cc1cnc(Nc2cc(NCC3CCCNC3)c(-n3cccc3)cn2)cn1
InChIInChI=1S/C21H23N7/c1-2-17-13-25-21(15-23-17)27-20-10-18(24-12-16-6-5-7-22-11-16)19(14-26-20)28-8-3-4-9-28/h1,3-4,8-10,13-16,22H,5-7,11-12H2,(H2,24,25,26,27)
InChIKeyOEKXUVLMTQLCIE-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.80
Rot. Bonds6

About 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine

2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine (PubChem CID 88882259) has the molecular formula C21H23N7 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine
PubChem CID88882259
Molecular FormulaC21H23N7
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Name2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine
SMILESC#Cc1cnc(Nc2cc(NCC3CCCNC3)c(-n3cccc3)cn2)cn1
InChIInChI=1S/C21H23N7/c1-2-17-13-25-21(15-23-17)27-20-10-18(24-12-16-6-5-7-22-11-16)19(14-26-20)28-8-3-4-9-28/h1,3-4,8-10,13-16,22H,5-7,11-12H2,(H2,24,25,26,27)
InChIKeyOEKXUVLMTQLCIE-UHFFFAOYSA-N
XLogP2.80
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine
CID 88882255
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[6-[(5-isocyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]pyrrole-3-carboxamide
CID 59613365
(Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid
CID 143784570
5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 164599353
4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 160598582
2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine
CID 88882317
N-(piperidin-3-ylmethyl)-2-pyrrolidin-1-ylaniline
CID 80553691
5-[[6-methoxy-4-methyl-5-(piperidin-3-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155595061
6-[(5-cyanopyrazin-2-yl)amino]-N-phenyl-4-(pyrrolidin-3-ylmethylamino)pyridazine-3-carboxamide
CID 164598967
N-(piperidin-3-ylmethyl)quinolin-8-amine
CID 80553061
N-[4-(2-piperidin-3-ylethyl)-2-pyridinyl]pyrazin-2-amine;hydrochloride
CID 71298941
N-(piperidin-3-ylmethyl)-6-pyrazol-1-ylpyridin-3-amine
CID 80554281

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine?
The IUPAC name of 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine (CID 88882259) is 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine.
What is the SMILES notation for 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine?
The canonical SMILES for 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine is C#Cc1cnc(Nc2cc(NCC3CCCNC3)c(-n3cccc3)cn2)cn1.
What is the InChIKey of 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine?
The InChIKey is OEKXUVLMTQLCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7/c1-2-17-13-25-21(15-23-17)27-20-10-18(24-12-16-6-5-7-22-11-16)19(14-26-20)28-8-3-4-9-28/h1,3-4,8-10,13-16,22H,5-7,11-12H2,(H2,24,25,26,27).
What are the key properties of 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine?
2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine has a molecular weight of 373.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine is sourced from PubChem (CID 88882259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).