4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide

C29H29FN6O3 — CID 155308759

IUPAC4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N(C)CC4(F)COC4)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C29H29FN6O3/c1-17(2)27(37)34-21-11-9-19(10-12-21)24-22(23-25(31)32-16-33-26(23)36(24)4)18-5-7-20(8-6-18)28(38)35(3)13-29(30)14-39-15-29/h5-12,16H,1,13-15H2,2-4H3,(H,34,37)(H2,31,32,33)
InChIKeySPLHMBYAWMHMMM-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.21
Rot. Bonds7

About 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide (PubChem CID 155308759) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide
PubChem CID155308759
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N(C)CC4(F)COC4)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C29H29FN6O3/c1-17(2)27(37)34-21-11-9-19(10-12-21)24-22(23-25(31)32-16-33-26(23)36(24)4)18-5-7-20(8-6-18)28(38)35(3)13-29(30)14-39-15-29/h5-12,16H,1,13-15H2,2-4H3,(H,34,37)(H2,31,32,33)
InChIKeySPLHMBYAWMHMMM-UHFFFAOYSA-N
XLogP4.21
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide with MolForge

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Related Compounds

Y-39983
CID 11507964
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo(2,3-d)pyrimidin-6-yl)-2-fluoroethanone
CID 644243
4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71222614
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357
N-[2-(Dimethylamino)ethyl]-4-({[4-(7-ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl}amino)benzamide
CID 44600010
N-[2-(Dimethylamino)ethyl]-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
CID 44600649
1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(3-fluorophenyl)ethan-1-one
CID 53467178
5-{1-[(2-fluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53467824
1-[3-(4-Amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 67219570
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69183822
(R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)-pyridin-2-yl)benzamide
CID 71226207

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide (CID 155308759) is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N(C)CC4(F)COC4)cc3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide?
The InChIKey is SPLHMBYAWMHMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-17(2)27(37)34-21-11-9-19(10-12-21)24-22(23-25(31)32-16-33-26(23)36(24)4)18-5-7-20(8-6-18)28(38)35(3)13-29(30)14-39-15-29/h5-12,16H,1,13-15H2,2-4H3,(H,34,37)(H2,31,32,33).
What are the key properties of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide?
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide has a molecular weight of 528.59 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(3-fluorooxetan-3-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 155308759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).