[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C19H19F2N5O2S — CID 126731433

IUPAC[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCCSNc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4COC4)c23)c1F
InChIInChI=1S/C19H19F2N5O2S/c1-2-5-29-26-13-4-3-12(20)15(16(13)21)17(27)11-6-22-18-14(11)19(24-9-23-18)25-10-7-28-8-10/h3-4,6,9-10,26H,2,5,7-8H2,1H3,(H2,22,23,24,25)
InChIKeyIDRBMVHKCMOPEF-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.75
Rot. Bonds8

About [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 126731433) has the molecular formula C19H19F2N5O2S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID126731433
Molecular FormulaC19H19F2N5O2S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCCSNc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4COC4)c23)c1F
InChIInChI=1S/C19H19F2N5O2S/c1-2-5-29-26-13-4-3-12(20)15(16(13)21)17(27)11-6-22-18-14(11)19(24-9-23-18)25-10-7-28-8-10/h3-4,6,9-10,26H,2,5,7-8H2,1H3,(H2,22,23,24,25)
InChIKeyIDRBMVHKCMOPEF-UHFFFAOYSA-N
XLogP3.75
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 126731443
N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316935
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone
CID 123166321
N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide
CID 137067759
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 144848017
[2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 126731431
[2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 126731487
N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 53238212
N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316847
2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride
CID 153394408
N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 58316802

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 126731433) is [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CCCSNc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4COC4)c23)c1F.
What is the InChIKey of [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is IDRBMVHKCMOPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2S/c1-2-5-29-26-13-4-3-12(20)15(16(13)21)17(27)11-6-22-18-14(11)19(24-9-23-18)25-10-7-28-8-10/h3-4,6,9-10,26H,2,5,7-8H2,1H3,(H2,22,23,24,25).
What are the key properties of [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 419.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 126731433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).