[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C23H28F2N6OS — CID 126731443

IUPAC[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCCSNc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4CCN(CC)CC4)c23)c1F
InChIInChI=1S/C23H28F2N6OS/c1-3-11-33-30-17-6-5-16(24)19(20(17)25)21(32)15-12-26-22-18(15)23(28-13-27-22)29-14-7-9-31(4-2)10-8-14/h5-6,12-14,30H,3-4,7-11H2,1-2H3,(H2,26,27,28,29)
InChIKeyZXENKLXFQQDZPC-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.83
Rot. Bonds9

About [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 126731443) has the molecular formula C23H28F2N6OS and a molecular weight of 474.58 g/mol. Its IUPAC name is [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID126731443
Molecular FormulaC23H28F2N6OS
Molecular Weight474.58 g/mol
Exact Mass474.20
IUPAC Name[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCCSNc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4CCN(CC)CC4)c23)c1F
InChIInChI=1S/C23H28F2N6OS/c1-3-11-33-30-17-6-5-16(24)19(20(17)25)21(32)15-12-26-22-18(15)23(28-13-27-22)29-14-7-9-31(4-2)10-8-14/h5-6,12-14,30H,3-4,7-11H2,1-2H3,(H2,26,27,28,29)
InChIKeyZXENKLXFQQDZPC-UHFFFAOYSA-N
XLogP4.83
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 126731443) is [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CCCSNc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4CCN(CC)CC4)c23)c1F.
What is the InChIKey of [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is ZXENKLXFQQDZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6OS/c1-3-11-33-30-17-6-5-16(24)19(20(17)25)21(32)15-12-26-22-18(15)23(28-13-27-22)29-14-7-9-31(4-2)10-8-14/h5-6,12-14,30H,3-4,7-11H2,1-2H3,(H2,26,27,28,29).
What are the key properties of [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 474.58 g/mol, XLogP of 4.83, 9 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-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 126731443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).