2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine

C18H20ClFN6O2S — CID 129030388

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine
SMILESCCCS(=O)(=O)N1CC[C@@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C18H20ClFN6O2S/c1-2-5-29(27,28)26-4-3-12(10-26)24-18-15(20)9-23-17(25-18)14-8-22-16-13(14)6-11(19)7-21-16/h6-9,12H,2-5,10H2,1H3,(H,21,22)(H,23,24,25)/t12-/m1/s1
InChIKeyNFTQEKLQKRXMBU-GFCCVEGCSA-N
MW438.92 g/mol
LogP3.04
Rot. Bonds6

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 129030388) has the molecular formula C18H20ClFN6O2S and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine
PubChem CID129030388
Molecular FormulaC18H20ClFN6O2S
Molecular Weight438.92 g/mol
Exact Mass438.10
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine
SMILESCCCS(=O)(=O)N1CC[C@@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C18H20ClFN6O2S/c1-2-5-29(27,28)26-4-3-12(10-26)24-18-15(20)9-23-17(25-18)14-8-22-16-13(14)6-11(19)7-21-16/h6-9,12H,2-5,10H2,1H3,(H,21,22)(H,23,24,25)/t12-/m1/s1
InChIKeyNFTQEKLQKRXMBU-GFCCVEGCSA-N
XLogP3.04
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.04
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)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine (CID 129030388) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine is CCCS(=O)(=O)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)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is NFTQEKLQKRXMBU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20ClFN6O2S/c1-2-5-29(27,28)26-4-3-12(10-26)24-18-15(20)9-23-17(25-18)14-8-22-16-13(14)6-11(19)7-21-16/h6-9,12H,2-5,10H2,1H3,(H,21,22)(H,23,24,25)/t12-/m1/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 438.92 g/mol, XLogP of 3.04, 6 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)-5-fluoro-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 129030388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).