1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide

C28H32FN7O3S — CID 174225531

IUPAC1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide
SMILESCC(c1cccc(N2CCC(N)C2)c1)S(=O)(=O)Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1F
InChIInChI=1S/C28H32FN7O3S/c1-18(19-3-2-4-22(13-19)36-8-7-21(30)16-36)40(37,38)34-25-6-5-20(14-24(25)29)26-15-23-27(33-26)31-17-32-28(23)35-9-11-39-12-10-35/h2-6,13-15,17-18,21,34H,7-12,16,30H2,1H3,(H,31,32,33)
InChIKeyHNGRZPXMEIDZFV-UHFFFAOYSA-N
MW565.68 g/mol
LogP3.64
Rot. Bonds7

About 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide

1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide (PubChem CID 174225531) has the molecular formula C28H32FN7O3S and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide
PubChem CID174225531
Molecular FormulaC28H32FN7O3S
Molecular Weight565.68 g/mol
Exact Mass565.23
IUPAC Name1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide
SMILESCC(c1cccc(N2CCC(N)C2)c1)S(=O)(=O)Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1F
InChIInChI=1S/C28H32FN7O3S/c1-18(19-3-2-4-22(13-19)36-8-7-21(30)16-36)40(37,38)34-25-6-5-20(14-24(25)29)26-15-23-27(33-26)31-17-32-28(23)35-9-11-39-12-10-35/h2-6,13-15,17-18,21,34H,7-12,16,30H2,1H3,(H,31,32,33)
InChIKeyHNGRZPXMEIDZFV-UHFFFAOYSA-N
XLogP3.64
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide?
The IUPAC name of 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide (CID 174225531) is 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide?
The canonical SMILES for 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide is CC(c1cccc(N2CCC(N)C2)c1)S(=O)(=O)Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1F.
What is the InChIKey of 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide?
The InChIKey is HNGRZPXMEIDZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O3S/c1-18(19-3-2-4-22(13-19)36-8-7-21(30)16-36)40(37,38)34-25-6-5-20(14-24(25)29)26-15-23-27(33-26)31-17-32-28(23)35-9-11-39-12-10-35/h2-6,13-15,17-18,21,34H,7-12,16,30H2,1H3,(H,31,32,33).
What are the key properties of 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide?
1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide has a molecular weight of 565.68 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 174225531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).