N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide

C26H21F2N7O3S — CID 71570865

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide
SMILESCOc1ccc(C2CC2S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)cc1
InChIInChI=1S/C26H21F2N7O3S/c1-38-15-6-4-14(5-7-15)17-11-20(17)39(36,37)35-19-9-8-18(27)23(21(19)28)34-25-16(3-2-10-29-25)22-24-26(32-12-30-22)33-13-31-24/h2-10,12-13,17,20,35H,11H2,1H3,(H,29,34)(H,30,31,32,33)
InChIKeyCPEZIZBYCKEGSE-UHFFFAOYSA-N
MW549.56 g/mol
LogP4.74
Rot. Bonds8

About N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide (PubChem CID 71570865) has the molecular formula C26H21F2N7O3S and a molecular weight of 549.56 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide
PubChem CID71570865
Molecular FormulaC26H21F2N7O3S
Molecular Weight549.56 g/mol
Exact Mass549.14
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide
SMILESCOc1ccc(C2CC2S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)cc1
InChIInChI=1S/C26H21F2N7O3S/c1-38-15-6-4-14(5-7-15)17-11-20(17)39(36,37)35-19-9-8-18(27)23(21(19)28)34-25-16(3-2-10-29-25)22-24-26(32-12-30-22)33-13-31-24/h2-10,12-13,17,20,35H,11H2,1H3,(H,29,34)(H,30,31,32,33)
InChIKeyCPEZIZBYCKEGSE-UHFFFAOYSA-N
XLogP4.74
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide (CID 71570865) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide is COc1ccc(C2CC2S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide?
The InChIKey is CPEZIZBYCKEGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7O3S/c1-38-15-6-4-14(5-7-15)17-11-20(17)39(36,37)35-19-9-8-18(27)23(21(19)28)34-25-16(3-2-10-29-25)22-24-26(32-12-30-22)33-13-31-24/h2-10,12-13,17,20,35H,11H2,1H3,(H,29,34)(H,30,31,32,33).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide has a molecular weight of 549.56 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-(4-methoxyphenyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 71570865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).