4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide

C20H25N5O4 — CID 118286449

IUPAC4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
SMILESCCOc1nc(Nc2ccc(C(=O)NCC(C)(C)O)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C20H25N5O4/c1-5-29-18-13-8-9-21-16(13)24-19(25-18)23-14-7-6-12(10-15(14)28-4)17(26)22-11-20(2,3)27/h6-10,27H,5,11H2,1-4H3,(H,22,26)(H2,21,23,24,25)
InChIKeyPBUIMZPVMYITCU-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.61
Rot. Bonds8

About 4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide

4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide (PubChem CID 118286449) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
PubChem CID118286449
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
SMILESCCOc1nc(Nc2ccc(C(=O)NCC(C)(C)O)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C20H25N5O4/c1-5-29-18-13-8-9-21-16(13)24-19(25-18)23-14-7-6-12(10-15(14)28-4)17(26)22-11-20(2,3)27/h6-10,27H,5,11H2,1-4H3,(H,22,26)(H2,21,23,24,25)
InChIKeyPBUIMZPVMYITCU-UHFFFAOYSA-N
XLogP2.61
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide with MolForge

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Related Compounds

2-((2-((5-(2-(Dimethylamino)acetamido)-2-methoxy-4-methylphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluorobenzamide
CID 25211574
2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597
4-fluoro-2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218598
4-fluoro-2-[(2-{[2-methoxy-4-(1-propylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218601
4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
CID 138320062
2-((2-((5-(2-(Dimethylamino)-N-methylacetamido)-2-methoxy-4-methylphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluorobenzamide
CID 25218573
2-({2-[(1-acetyl-5-methoxy-2,3-dihydro-1H-indol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluorobenzamide
CID 25218574
2-fluoro-6-{[2-({5-methoxy-1-[3-(morpholin-4-yl)propanoyl]-2,3-dihydro-1H-indol-6-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218586
4-(4-(cyclopentyloxy)-5-(4-(methylcarbamoyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-3-methoxy-N-methylbenzamide
CID 77846902
4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 90285039
(4-((5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone
CID 112499966
4-((4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxy-N-methylbenzamide
CID 117881270

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide?
The IUPAC name of 4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide (CID 118286449) is 4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide.
What is the SMILES notation for 4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide?
The canonical SMILES for 4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide is CCOc1nc(Nc2ccc(C(=O)NCC(C)(C)O)cc2OC)nc2[nH]ccc12.
What is the InChIKey of 4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide?
The InChIKey is PBUIMZPVMYITCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-5-29-18-13-8-9-21-16(13)24-19(25-18)23-14-7-6-12(10-15(14)28-4)17(26)22-11-20(2,3)27/h6-10,27H,5,11H2,1-4H3,(H,22,26)(H2,21,23,24,25).
What are the key properties of 4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide?
4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide has a molecular weight of 399.45 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide is sourced from PubChem (CID 118286449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).