4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine

C35H51ClN6O5 — CID 143998886

IUPAC4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine
SMILESCCOC.CN1CCCCC1.CNC(=O)c1cc(OC)c(Nc2ncc(Cl)c(Oc3cccc(C(C)(C)N(C)C)c3C=O)n2)cc1C
InChIInChI=1S/C26H30ClN5O4.C6H13N.C3H8O/c1-15-11-20(22(35-7)12-16(15)23(34)28-4)30-25-29-13-19(27)24(31-25)36-21-10-8-9-18(17(21)14-33)26(2,3)32(5)6;1-7-5-3-2-4-6-7;1-3-4-2/h8-14H,1-7H3,(H,28,34)(H,29,30,31);2-6H2,1H3;3H2,1-2H3
InChIKeyQJKCOOSJWQPUJM-UHFFFAOYSA-N
MW671.28 g/mol
LogP6.71
Rot. Bonds10

About 4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine

4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine (PubChem CID 143998886) has the molecular formula C35H51ClN6O5 and a molecular weight of 671.28 g/mol. Its IUPAC name is 4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine.

Molecular Properties

Compound Name4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine
PubChem CID143998886
Molecular FormulaC35H51ClN6O5
Molecular Weight671.28 g/mol
Exact Mass670.36
IUPAC Name4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine
SMILESCCOC.CN1CCCCC1.CNC(=O)c1cc(OC)c(Nc2ncc(Cl)c(Oc3cccc(C(C)(C)N(C)C)c3C=O)n2)cc1C
InChIInChI=1S/C26H30ClN5O4.C6H13N.C3H8O/c1-15-11-20(22(35-7)12-16(15)23(34)28-4)30-25-29-13-19(27)24(31-25)36-21-10-8-9-18(17(21)14-33)26(2,3)32(5)6;1-7-5-3-2-4-6-7;1-3-4-2/h8-14H,1-7H3,(H,28,34)(H,29,30,31);2-6H2,1H3;3H2,1-2H3
InChIKeyQJKCOOSJWQPUJM-UHFFFAOYSA-N
XLogP6.71
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.28
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 134301546
4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 90839887
4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-2-methylbenzamide
CID 58522604
4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide
CID 166798080
4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(3-methoxy-1-methylpiperidin-4-yl)benzamide
CID 91487960
5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522670
2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide
CID 91562011
4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide
CID 134301271
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide
CID 90655433
2-chloro-4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-(3-methoxy-1-methylpiperidin-4-yl)benzamide
CID 76812043
2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 175480802
5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 134301296

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine?
The IUPAC name of 4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine (CID 143998886) is 4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine.
What is the SMILES notation for 4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine?
The canonical SMILES for 4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine is CCOC.CN1CCCCC1.CNC(=O)c1cc(OC)c(Nc2ncc(Cl)c(Oc3cccc(C(C)(C)N(C)C)c3C=O)n2)cc1C.
What is the InChIKey of 4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine?
The InChIKey is QJKCOOSJWQPUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4.C6H13N.C3H8O/c1-15-11-20(22(35-7)12-16(15)23(34)28-4)30-25-29-13-19(27)24(31-25)36-21-10-8-9-18(17(21)14-33)26(2,3)32(5)6;1-7-5-3-2-4-6-7;1-3-4-2/h8-14H,1-7H3,(H,28,34)(H,29,30,31);2-6H2,1H3;3H2,1-2H3.
What are the key properties of 4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine?
4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine has a molecular weight of 671.28 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-2-formylphenoxy]pyrimidin-2-yl]amino]-5-methoxy-N,2-dimethylbenzamide;methoxyethane;1-methylpiperidine is sourced from PubChem (CID 143998886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).