(Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid

C22H26N8O2 — CID 143784570

IUPAC(Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid
SMILESC=C(/C=C\N(C)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCCNC1)C(=O)O
InChIInChI=1S/C22H26N8O2/c1-15(22(31)32)5-7-30(2)19-13-28-20(29-21-14-25-17(9-23)12-27-21)8-18(19)26-11-16-4-3-6-24-10-16/h5,7-8,12-14,16,24H,1,3-4,6,10-11H2,2H3,(H,31,32)(H2,26,27,28,29)/b7-5-
InChIKeyICYJLWPEOCENNG-ALCCZGGFSA-N
MW434.50 g/mol
LogP2.49
Rot. Bonds9

About (Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid

(Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid (PubChem CID 143784570) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid
PubChem CID143784570
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name(Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid
SMILESC=C(/C=C\N(C)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCCNC1)C(=O)O
InChIInChI=1S/C22H26N8O2/c1-15(22(31)32)5-7-30(2)19-13-28-20(29-21-14-25-17(9-23)12-27-21)8-18(19)26-11-16-4-3-6-24-10-16/h5,7-8,12-14,16,24H,1,3-4,6,10-11H2,2H3,(H,31,32)(H2,26,27,28,29)/b7-5-
InChIKeyICYJLWPEOCENNG-ALCCZGGFSA-N
XLogP2.49
TPSA139.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]acetamide
CID 42610172
6-[(5-cyanopyrazin-2-yl)amino]-N-phenyl-4-(pyrrolidin-3-ylmethylamino)pyridazine-3-carboxamide
CID 164598967
5-[[2-methyl-5-[[(3S)-piperidin-3-yl]methylamino]-1H-pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 164599353
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2S)-morpholin-2-yl]methylamino]pyridine-3-carboxylate
CID 86338719
2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine
CID 88882259
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-(2-methoxyethyl)-4-(piperidin-4-ylmethylamino)pyridine-3-carboxamide
CID 59613342
6-[(5-cyanopyrazin-2-yl)amino]-N-[(3E)-2-methoxyhexa-1,3,5-trien-3-yl]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxamide
CID 143784615
5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 59613386
5-[[5-(cyclohexylmethylamino)-6-methylpyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 167633129
4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
CID 159387139
5-[[5-(piperidin-4-ylmethylamino)-6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 164599291

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid?
The IUPAC name of (Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid (CID 143784570) is (Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid.
What is the SMILES notation for (Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid?
The canonical SMILES for (Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid is C=C(/C=C\N(C)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCCNC1)C(=O)O.
What is the InChIKey of (Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid?
The InChIKey is ICYJLWPEOCENNG-ALCCZGGFSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-15(22(31)32)5-7-30(2)19-13-28-20(29-21-14-25-17(9-23)12-27-21)8-18(19)26-11-16-4-3-6-24-10-16/h5,7-8,12-14,16,24H,1,3-4,6,10-11H2,2H3,(H,31,32)(H2,26,27,28,29)/b7-5-.
What are the key properties of (Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid?
(Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid has a molecular weight of 434.50 g/mol, XLogP of 2.49, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)-3-pyridinyl]-methylamino]-2-methylidenebut-3-enoic acid is sourced from PubChem (CID 143784570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).