4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde

C24H27ClN6O3 — CID 144700466

IUPAC4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde
SMILESCCN1CCN(c2ccc(Nc3ncc(OCc4cc(C=O)cc(OC)c4Cl)cn3)cn2)CC1
InChIInChI=1S/C24H27ClN6O3/c1-3-30-6-8-31(9-7-30)22-5-4-19(12-26-22)29-24-27-13-20(14-28-24)34-16-18-10-17(15-32)11-21(33-2)23(18)25/h4-5,10-15H,3,6-9,16H2,1-2H3,(H,27,28,29)
InChIKeySQOFLGQASOYSQA-UHFFFAOYSA-N
MW482.97 g/mol
LogP3.81
Rot. Bonds9

About 4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde

4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde (PubChem CID 144700466) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is 4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde
PubChem CID144700466
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Name4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde
SMILESCCN1CCN(c2ccc(Nc3ncc(OCc4cc(C=O)cc(OC)c4Cl)cn3)cn2)CC1
InChIInChI=1S/C24H27ClN6O3/c1-3-30-6-8-31(9-7-30)22-5-4-19(12-26-22)29-24-27-13-20(14-28-24)34-16-18-10-17(15-32)11-21(33-2)23(18)25/h4-5,10-15H,3,6-9,16H2,1-2H3,(H,27,28,29)
InChIKeySQOFLGQASOYSQA-UHFFFAOYSA-N
XLogP3.81
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[5-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-4-one
CID 90163925
5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 123156557
N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 141299425
1-[3-[[2-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158224131
4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde
CID 144699676
2,6-dichloro-N-[2-[[6-(4-propylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]benzamide
CID 58748688
methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
CID 90419055
3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde
CID 144699776
5-(4-ethylpiperazin-1-yl)-N-(3-methoxyphenyl)-1,2,4-triazin-3-amine
CID 112946238
3-chloro-N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]benzenesulfonamide
CID 113011100
[2-(2,4-dimethoxyanilino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109254104
N-[6-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxybenzamide
CID 42857435

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde?
The IUPAC name of 4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde (CID 144700466) is 4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde.
What is the SMILES notation for 4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde?
The canonical SMILES for 4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde is CCN1CCN(c2ccc(Nc3ncc(OCc4cc(C=O)cc(OC)c4Cl)cn3)cn2)CC1.
What is the InChIKey of 4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde?
The InChIKey is SQOFLGQASOYSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-3-30-6-8-31(9-7-30)22-5-4-19(12-26-22)29-24-27-13-20(14-28-24)34-16-18-10-17(15-32)11-21(33-2)23(18)25/h4-5,10-15H,3,6-9,16H2,1-2H3,(H,27,28,29).
What are the key properties of 4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde?
4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde has a molecular weight of 482.97 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde is sourced from PubChem (CID 144700466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).