2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde

C23H30N8O — CID 87187605

IUPAC2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
SMILESNC1CCCN(c2nc(Nc3ccc(N4CCN(CC=O)CC4)cc3)nc3[nH]ccc23)C1
InChIInChI=1S/C23H30N8O/c24-17-2-1-9-31(16-17)22-20-7-8-25-21(20)27-23(28-22)26-18-3-5-19(6-4-18)30-12-10-29(11-13-30)14-15-32/h3-8,15,17H,1-2,9-14,16,24H2,(H2,25,26,27,28)
InChIKeyHSKACQKCUALJAO-UHFFFAOYSA-N
MW434.55 g/mol
LogP1.95
Rot. Bonds6

About 2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde

2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde (PubChem CID 87187605) has the molecular formula C23H30N8O and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
PubChem CID87187605
Molecular FormulaC23H30N8O
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC Name2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
SMILESNC1CCCN(c2nc(Nc3ccc(N4CCN(CC=O)CC4)cc3)nc3[nH]ccc23)C1
InChIInChI=1S/C23H30N8O/c24-17-2-1-9-31(16-17)22-20-7-8-25-21(20)27-23(28-22)26-18-3-5-19(6-4-18)30-12-10-29(11-13-30)14-15-32/h3-8,15,17H,1-2,9-14,16,24H2,(H2,25,26,27,28)
InChIKeyHSKACQKCUALJAO-UHFFFAOYSA-N
XLogP1.95
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
CID 6603897
7-cyclohexyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646624
7-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646625
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646631
4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596354
9-(2-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596356
1-[4-(4-Morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 44600806
N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 118475723
US10399987, Example 20
CID 126537451
N-(3-Fluoropyridin-4-YL)-2-(6-methylpyridin-2-YL)-7H-pyrrolo[2,3-D]pyrimidin-4-amine
CID 126537506
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646636
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646642

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde (CID 87187605) is 2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde is NC1CCCN(c2nc(Nc3ccc(N4CCN(CC=O)CC4)cc3)nc3[nH]ccc23)C1.
What is the InChIKey of 2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde?
The InChIKey is HSKACQKCUALJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O/c24-17-2-1-9-31(16-17)22-20-7-8-25-21(20)27-23(28-22)26-18-3-5-19(6-4-18)30-12-10-29(11-13-30)14-15-32/h3-8,15,17H,1-2,9-14,16,24H2,(H2,25,26,27,28).
What are the key properties of 2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde?
2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde has a molecular weight of 434.55 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87187605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).