4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C33H37FN6O3 — CID 71230769

IUPAC4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOCC(C)(C)c1ccc(C(=O)Nc2cc(F)cc(-c3ncnc4[nH]c(C5=CCN(C(=O)N(C)C)CC5)cc34)c2C)cc1
InChIInChI=1S/C33H37FN6O3/c1-20-25(15-24(34)16-27(20)38-31(41)22-7-9-23(10-8-22)33(2,3)18-43-6)29-26-17-28(37-30(26)36-19-35-29)21-11-13-40(14-12-21)32(42)39(4)5/h7-11,15-17,19H,12-14,18H2,1-6H3,(H,38,41)(H,35,36,37)
InChIKeyPFBLKWQTZFUGHL-UHFFFAOYSA-N
MW584.70 g/mol
LogP6.02
Rot. Bonds7

About 4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 71230769) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is 4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID71230769
Molecular FormulaC33H37FN6O3
Molecular Weight584.70 g/mol
Exact Mass584.29
IUPAC Name4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOCC(C)(C)c1ccc(C(=O)Nc2cc(F)cc(-c3ncnc4[nH]c(C5=CCN(C(=O)N(C)C)CC5)cc34)c2C)cc1
InChIInChI=1S/C33H37FN6O3/c1-20-25(15-24(34)16-27(20)38-31(41)22-7-9-23(10-8-22)33(2,3)18-43-6)29-26-17-28(37-30(26)36-19-35-29)21-11-13-40(14-12-21)32(42)39(4)5/h7-11,15-17,19H,12-14,18H2,1-6H3,(H,38,41)(H,35,36,37)
InChIKeyPFBLKWQTZFUGHL-UHFFFAOYSA-N
XLogP6.02
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 71230769) is 4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is COCC(C)(C)c1ccc(C(=O)Nc2cc(F)cc(-c3ncnc4[nH]c(C5=CCN(C(=O)N(C)C)CC5)cc34)c2C)cc1.
What is the InChIKey of 4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is PFBLKWQTZFUGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-20-25(15-24(34)16-27(20)38-31(41)22-7-9-23(10-8-22)33(2,3)18-43-6)29-26-17-28(37-30(26)36-19-35-29)21-11-13-40(14-12-21)32(42)39(4)5/h7-11,15-17,19H,12-14,18H2,1-6H3,(H,38,41)(H,35,36,37).
What are the key properties of 4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 584.70 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-fluoro-3-[[4-(1-methoxy-2-methylpropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 71230769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).