7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C25H21F2N5O2S — CID 67219648

IUPAC7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3c(ccn3S(=O)(=O)c3ccc(F)cc3F)c1)cn2C1CCCC1
InChIInChI=1S/C25H21F2N5O2S/c26-17-6-8-22(20(27)12-17)35(33,34)32-10-9-16-11-15(5-7-21(16)32)19-13-31(18-3-1-2-4-18)25-23(19)24(28)29-14-30-25/h5-14,18H,1-4H2,(H2,28,29,30)
InChIKeySSQVHXQKOBNQDQ-UHFFFAOYSA-N
MW493.54 g/mol
LogP5.27
Rot. Bonds4

About 7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67219648) has the molecular formula C25H21F2N5O2S and a molecular weight of 493.54 g/mol. Its IUPAC name is 7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID67219648
Molecular FormulaC25H21F2N5O2S
Molecular Weight493.54 g/mol
Exact Mass493.14
IUPAC Name7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3c(ccn3S(=O)(=O)c3ccc(F)cc3F)c1)cn2C1CCCC1
InChIInChI=1S/C25H21F2N5O2S/c26-17-6-8-22(20(27)12-17)35(33,34)32-10-9-16-11-15(5-7-21(16)32)19-13-31(18-3-1-2-4-18)25-23(19)24(28)29-14-30-25/h5-14,18H,1-4H2,(H2,28,29,30)
InChIKeySSQVHXQKOBNQDQ-UHFFFAOYSA-N
XLogP5.27
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67219648) is 7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3c(ccn3S(=O)(=O)c3ccc(F)cc3F)c1)cn2C1CCCC1.
What is the InChIKey of 7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SSQVHXQKOBNQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O2S/c26-17-6-8-22(20(27)12-17)35(33,34)32-10-9-16-11-15(5-7-21(16)32)19-13-31(18-3-1-2-4-18)25-23(19)24(28)29-14-30-25/h5-14,18H,1-4H2,(H2,28,29,30).
What are the key properties of 7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 493.54 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-5-[1-(2,4-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67219648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).