4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane

C25H36N8O — CID 143883161

IUPAC4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane
SMILESCC.NCC1CCN(c2nc(Nc3ccc(N4CCN(C=O)CC4)cc3)nc3[nH]ccc23)CC1
InChIInChI=1S/C23H30N8O.C2H6/c24-15-17-6-9-31(10-7-17)22-20-5-8-25-21(20)27-23(28-22)26-18-1-3-19(4-2-18)30-13-11-29(16-32)12-14-30;1-2/h1-5,8,16-17H,6-7,9-15,24H2,(H2,25,26,27,28);1-2H3
InChIKeyLUCNQPZEBKAWNH-UHFFFAOYSA-N
MW464.62 g/mol
LogP3.18
Rot. Bonds6

About 4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane

4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane (PubChem CID 143883161) has the molecular formula C25H36N8O and a molecular weight of 464.62 g/mol. Its IUPAC name is 4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane.

Molecular Properties

Compound Name4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane
PubChem CID143883161
Molecular FormulaC25H36N8O
Molecular Weight464.62 g/mol
Exact Mass464.30
IUPAC Name4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane
SMILESCC.NCC1CCN(c2nc(Nc3ccc(N4CCN(C=O)CC4)cc3)nc3[nH]ccc23)CC1
InChIInChI=1S/C23H30N8O.C2H6/c24-15-17-6-9-31(10-7-17)22-20-5-8-25-21(20)27-23(28-22)26-18-1-3-19(4-2-18)30-13-11-29(16-32)12-14-30;1-2/h1-5,8,16-17H,6-7,9-15,24H2,(H2,25,26,27,28);1-2H3
InChIKeyLUCNQPZEBKAWNH-UHFFFAOYSA-N
XLogP3.18
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
CID 87187605
4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 141251059
2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
CID 87187811
4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072364
4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 25155393
3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25155134
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol
CID 155756411
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 70658011
2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate
CID 68754004
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 4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane?
The IUPAC name of 4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane (CID 143883161) is 4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane.
What is the SMILES notation for 4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane?
The canonical SMILES for 4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane is CC.NCC1CCN(c2nc(Nc3ccc(N4CCN(C=O)CC4)cc3)nc3[nH]ccc23)CC1.
What is the InChIKey of 4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane?
The InChIKey is LUCNQPZEBKAWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O.C2H6/c24-15-17-6-9-31(10-7-17)22-20-5-8-25-21(20)27-23(28-22)26-18-1-3-19(4-2-18)30-13-11-29(16-32)12-14-30;1-2/h1-5,8,16-17H,6-7,9-15,24H2,(H2,25,26,27,28);1-2H3.
What are the key properties of 4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane?
4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane has a molecular weight of 464.62 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane is sourced from PubChem (CID 143883161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).