2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde

C24H32N6O — CID 87632193

IUPAC2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde
SMILESCCCCCn1cc(C)c2cnc(Nc3ccc(N4CCN(CC=O)CC4)cc3)nc21
InChIInChI=1S/C24H32N6O/c1-3-4-5-10-30-18-19(2)22-17-25-24(27-23(22)30)26-20-6-8-21(9-7-20)29-13-11-28(12-14-29)15-16-31/h6-9,16-18H,3-5,10-15H2,1-2H3,(H,25,26,27)
InChIKeyHDRWDSDTBAWLSE-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.99
Rot. Bonds9

About 2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde

2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde (PubChem CID 87632193) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde
PubChem CID87632193
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde
SMILESCCCCCn1cc(C)c2cnc(Nc3ccc(N4CCN(CC=O)CC4)cc3)nc21
InChIInChI=1S/C24H32N6O/c1-3-4-5-10-30-18-19(2)22-17-25-24(27-23(22)30)26-20-6-8-21(9-7-20)29-13-11-28(12-14-29)15-16-31/h6-9,16-18H,3-5,10-15H2,1-2H3,(H,25,26,27)
InChIKeyHDRWDSDTBAWLSE-UHFFFAOYSA-N
XLogP3.99
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-cyclopentyl-5-methyl-N-(4-piperidin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 58015910
6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 91012161
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
CID 153407157
1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane
CID 178085994
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
8-(cyclohexen-1-yl)-6-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
CID 71724523
2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511055
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474629
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 147850678

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde (CID 87632193) is 2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde is CCCCCn1cc(C)c2cnc(Nc3ccc(N4CCN(CC=O)CC4)cc3)nc21.
What is the InChIKey of 2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde?
The InChIKey is HDRWDSDTBAWLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-3-4-5-10-30-18-19(2)22-17-25-24(27-23(22)30)26-20-6-8-21(9-7-20)29-13-11-28(12-14-29)15-16-31/h6-9,16-18H,3-5,10-15H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde?
2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde has a molecular weight of 420.56 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87632193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).