1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C26H29N9O — CID 89206523

IUPAC1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILES[H]/N=C/c1ccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]ccc23)cc1NC
InChIInChI=1S/C26H29N9O/c1-17(36)34-11-13-35(14-12-34)21-7-5-19(6-8-21)31-26-32-24-22(9-10-29-24)25(33-26)30-20-4-3-18(16-27)23(15-20)28-2/h3-10,15-16,27-28H,11-14H2,1-2H3,(H3,29,30,31,32,33)/b27-16+
InChIKeyMWDOSFHSYTXIJB-JVWAILMASA-N
MW483.58 g/mol
LogP4.15
Rot. Bonds7

About 1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 89206523) has the molecular formula C26H29N9O and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID89206523
Molecular FormulaC26H29N9O
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILES[H]/N=C/c1ccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]ccc23)cc1NC
InChIInChI=1S/C26H29N9O/c1-17(36)34-11-13-35(14-12-34)21-7-5-19(6-8-21)31-26-32-24-22(9-10-29-24)25(33-26)30-20-4-3-18(16-27)23(15-20)28-2/h3-10,15-16,27-28H,11-14H2,1-2H3,(H3,29,30,31,32,33)/b27-16+
InChIKeyMWDOSFHSYTXIJB-JVWAILMASA-N
XLogP4.15
TPSA125.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143436986
N-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 102140486
1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 70658011
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70657888
1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 174686616
4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen
CID 143883179
1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 68756164
1-[4-[4-[[4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 24762610
1-[4-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 68579494
2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 25218616
4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175393899

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 89206523) is 1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is [H]/N=C/c1ccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]ccc23)cc1NC.
What is the InChIKey of 1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is MWDOSFHSYTXIJB-JVWAILMASA-N. The full InChI is InChI=1S/C26H29N9O/c1-17(36)34-11-13-35(14-12-34)21-7-5-19(6-8-21)31-26-32-24-22(9-10-29-24)25(33-26)30-20-4-3-18(16-27)23(15-20)28-2/h3-10,15-16,27-28H,11-14H2,1-2H3,(H3,29,30,31,32,33)/b27-16+.
What are the key properties of 1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 483.58 g/mol, XLogP of 4.15, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 89206523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).