4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C31H33FN6O4 — CID 71231435

IUPAC4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(NC(=O)c5ccc(C(C)(C)O)cc5F)c4CO)ncnc3[nH]2)CC1
InChIInChI=1S/C31H33FN6O4/c1-31(2,42)19-8-9-21(24(32)14-19)29(40)36-25-7-5-6-20(23(25)16-39)27-22-15-26(35-28(22)34-17-33-27)18-10-12-38(13-11-18)30(41)37(3)4/h5-10,14-15,17,39,42H,11-13,16H2,1-4H3,(H,36,40)(H,33,34,35)
InChIKeyYEUUOSNTDSZKQF-UHFFFAOYSA-N
MW572.64 g/mol
LogP4.51
Rot. Bonds6

About 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 71231435) has the molecular formula C31H33FN6O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID71231435
Molecular FormulaC31H33FN6O4
Molecular Weight572.64 g/mol
Exact Mass572.25
IUPAC Name4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(NC(=O)c5ccc(C(C)(C)O)cc5F)c4CO)ncnc3[nH]2)CC1
InChIInChI=1S/C31H33FN6O4/c1-31(2,42)19-8-9-21(24(32)14-19)29(40)36-25-7-5-6-20(23(25)16-39)27-22-15-26(35-28(22)34-17-33-27)18-10-12-38(13-11-18)30(41)37(3)4/h5-10,14-15,17,39,42H,11-13,16H2,1-4H3,(H,36,40)(H,33,34,35)
InChIKeyYEUUOSNTDSZKQF-UHFFFAOYSA-N
XLogP4.51
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 71231435) is 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-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-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(NC(=O)c5ccc(C(C)(C)O)cc5F)c4CO)ncnc3[nH]2)CC1.
What is the InChIKey of 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is YEUUOSNTDSZKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O4/c1-31(2,42)19-8-9-21(24(32)14-19)29(40)36-25-7-5-6-20(23(25)16-39)27-22-15-26(35-28(22)34-17-33-27)18-10-12-38(13-11-18)30(41)37(3)4/h5-10,14-15,17,39,42H,11-13,16H2,1-4H3,(H,36,40)(H,33,34,35).
What are the key properties of 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 4.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 71231435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).