[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid

C26H30ClN11O3 — CID 130364316

IUPAC[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid
SMILESCCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](N(C)C(=O)O)[C@H](N(C)C4COC4)C3)c2Cl)nn2c(C#N)cnc12
InChIInChI=1S/C26H30ClN11O3/c1-4-30-23-24-31-11-16(10-29)38(24)34-25(33-23)32-18-7-15(9-28)8-20(22(18)27)37-6-5-19(36(3)26(39)40)21(12-37)35(2)17-13-41-14-17/h7-8,11,17,19,21H,4-6,12-14H2,1-3H3,(H,39,40)(H2,30,32,33,34)/t19-,21-/m1/s1
InChIKeyXHYQQRRUIMWTKP-TZIWHRDSSA-N
MW580.05 g/mol
LogP2.58
Rot. Bonds8

About [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid

[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid (PubChem CID 130364316) has the molecular formula C26H30ClN11O3 and a molecular weight of 580.05 g/mol. Its IUPAC name is [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid
PubChem CID130364316
Molecular FormulaC26H30ClN11O3
Molecular Weight580.05 g/mol
Exact Mass579.22
IUPAC Name[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid
SMILESCCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](N(C)C(=O)O)[C@H](N(C)C4COC4)C3)c2Cl)nn2c(C#N)cnc12
InChIInChI=1S/C26H30ClN11O3/c1-4-30-23-24-31-11-16(10-29)38(24)34-25(33-23)32-18-7-15(9-28)8-20(22(18)27)37-6-5-19(36(3)26(39)40)21(12-37)35(2)17-13-41-14-17/h7-8,11,17,19,21H,4-6,12-14H2,1-3H3,(H,39,40)(H2,30,32,33,34)/t19-,21-/m1/s1
InChIKeyXHYQQRRUIMWTKP-TZIWHRDSSA-N
XLogP2.58
TPSA170.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.05
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid with MolForge

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Related Compounds

[(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid
CID 130364281
methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 123235192
[(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid
CID 130364261
methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate
CID 118253469
[(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid
CID 130364332
2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 118253345
2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 86708600
[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-methylcarbamic acid
CID 130364292
2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 118253506
[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-2,5-diaminopentanoate;dihydrochloride
CID 118890491
[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate
CID 118263133
oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
CID 72948682

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid?
The IUPAC name of [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid (CID 130364316) is [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid.
What is the SMILES notation for [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid?
The canonical SMILES for [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid is CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](N(C)C(=O)O)[C@H](N(C)C4COC4)C3)c2Cl)nn2c(C#N)cnc12.
What is the InChIKey of [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid?
The InChIKey is XHYQQRRUIMWTKP-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H30ClN11O3/c1-4-30-23-24-31-11-16(10-29)38(24)34-25(33-23)32-18-7-15(9-28)8-20(22(18)27)37-6-5-19(36(3)26(39)40)21(12-37)35(2)17-13-41-14-17/h7-8,11,17,19,21H,4-6,12-14H2,1-3H3,(H,39,40)(H2,30,32,33,34)/t19-,21-/m1/s1.
What are the key properties of [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid?
[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid has a molecular weight of 580.05 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[methyl(oxetan-3-yl)amino]piperidin-4-yl]-methylcarbamic acid is sourced from PubChem (CID 130364316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).