N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide

C19H16ClF2N7O2S — CID 71570569

IUPACN-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide
SMILESO=S(=O)(CCCF)Nc1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C19H16ClF2N7O2S/c20-12-4-5-13(29-32(30,31)8-2-6-21)14(22)16(12)28-18-11(3-1-7-23-18)15-17-19(26-9-24-15)27-10-25-17/h1,3-5,7,9-10,29H,2,6,8H2,(H,23,28)(H,24,25,26,27)
InChIKeyPOUWGNJQCLRYDF-UHFFFAOYSA-N
MW479.90 g/mol
LogP4.05
Rot. Bonds8

About N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide

N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 71570569) has the molecular formula C19H16ClF2N7O2S and a molecular weight of 479.90 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide
PubChem CID71570569
Molecular FormulaC19H16ClF2N7O2S
Molecular Weight479.90 g/mol
Exact Mass479.07
IUPAC NameN-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide
SMILESO=S(=O)(CCCF)Nc1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C19H16ClF2N7O2S/c20-12-4-5-13(29-32(30,31)8-2-6-21)14(22)16(12)28-18-11(3-1-7-23-18)15-17-19(26-9-24-15)27-10-25-17/h1,3-5,7,9-10,29H,2,6,8H2,(H,23,28)(H,24,25,26,27)
InChIKeyPOUWGNJQCLRYDF-UHFFFAOYSA-N
XLogP4.05
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide (CID 71570569) is N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide is O=S(=O)(CCCF)Nc1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F.
What is the InChIKey of N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is POUWGNJQCLRYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N7O2S/c20-12-4-5-13(29-32(30,31)8-2-6-21)14(22)16(12)28-18-11(3-1-7-23-18)15-17-19(26-9-24-15)27-10-25-17/h1,3-5,7,9-10,29H,2,6,8H2,(H,23,28)(H,24,25,26,27).
What are the key properties of N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide?
N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 479.90 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 71570569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).