2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine

C20H22ClFN6O2S — CID 67285239

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine
SMILESO=S(=O)(C1CCCC1)N1CC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C20H22ClFN6O2S/c21-12-7-15-16(9-24-18(15)23-8-12)19-25-10-17(22)20(27-19)26-13-5-6-28(11-13)31(29,30)14-3-1-2-4-14/h7-10,13-14H,1-6,11H2,(H,23,24)(H,25,26,27)/t13-/m0/s1
InChIKeyOELPSIQLFZIVOA-ZDUSSCGKSA-N
MW464.95 g/mol
LogP3.57
Rot. Bonds5

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine (PubChem CID 67285239) has the molecular formula C20H22ClFN6O2S and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine
PubChem CID67285239
Molecular FormulaC20H22ClFN6O2S
Molecular Weight464.95 g/mol
Exact Mass464.12
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine
SMILESO=S(=O)(C1CCCC1)N1CC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C20H22ClFN6O2S/c21-12-7-15-16(9-24-18(15)23-8-12)19-25-10-17(22)20(27-19)26-13-5-6-28(11-13)31(29,30)14-3-1-2-4-14/h7-10,13-14H,1-6,11H2,(H,23,24)(H,25,26,27)/t13-/m0/s1
InChIKeyOELPSIQLFZIVOA-ZDUSSCGKSA-N
XLogP3.57
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine (CID 67285239) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine is O=S(=O)(C1CCCC1)N1CC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine?
The InChIKey is OELPSIQLFZIVOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClFN6O2S/c21-12-7-15-16(9-24-18(15)23-8-12)19-25-10-17(22)20(27-19)26-13-5-6-28(11-13)31(29,30)14-3-1-2-4-14/h7-10,13-14H,1-6,11H2,(H,23,24)(H,25,26,27)/t13-/m0/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine has a molecular weight of 464.95 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-cyclopentylsulfonylpyrrolidin-3-yl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 67285239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).