5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

C22H22FN7O3S — CID 90117002

IUPAC5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN(C)c1ncc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)N(C)C)c4F)c3c2)cn1
InChIInChI=1S/C22H22FN7O3S/c1-29(2)22-26-10-14(11-27-22)13-8-16-17(12-25-21(16)24-9-13)20(31)15-6-5-7-18(19(15)23)28-34(32,33)30(3)4/h5-12,28H,1-4H3,(H,24,25)
InChIKeyOZVFTRXDDSGIOL-UHFFFAOYSA-N
MW483.53 g/mol
LogP2.67
Rot. Bonds7

About 5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90117002) has the molecular formula C22H22FN7O3S and a molecular weight of 483.53 g/mol. Its IUPAC name is 5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90117002
Molecular FormulaC22H22FN7O3S
Molecular Weight483.53 g/mol
Exact Mass483.15
IUPAC Name5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN(C)c1ncc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)N(C)C)c4F)c3c2)cn1
InChIInChI=1S/C22H22FN7O3S/c1-29(2)22-26-10-14(11-27-22)13-8-16-17(12-25-21(16)24-9-13)20(31)15-6-5-7-18(19(15)23)28-34(32,33)30(3)4/h5-12,28H,1-4H3,(H,24,25)
InChIKeyOZVFTRXDDSGIOL-UHFFFAOYSA-N
XLogP2.67
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 90117002) is 5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is CN(C)c1ncc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)N(C)C)c4F)c3c2)cn1.
What is the InChIKey of 5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OZVFTRXDDSGIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3S/c1-29(2)22-26-10-14(11-27-22)13-8-16-17(12-25-21(16)24-9-13)20(31)15-6-5-7-18(19(15)23)28-34(32,33)30(3)4/h5-12,28H,1-4H3,(H,24,25).
What are the key properties of 5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 483.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)pyrimidin-5-yl]-3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90117002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).