N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide

C25H23F2N9O3S — CID 86702968

IUPACN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4c3ncn4C3CCCCO3)c2F)c1
InChIInChI=1S/C25H23F2N9O3S/c1-35-11-18(31-13-35)40(37,38)34-17-8-7-16(26)22(20(17)27)33-24-15(5-4-9-28-24)21-23-25(30-12-29-21)36(14-32-23)19-6-2-3-10-39-19/h4-5,7-9,11-14,19,34H,2-3,6,10H2,1H3,(H,28,33)
InChIKeyNPVUVIVRLDPFOZ-UHFFFAOYSA-N
MW567.58 g/mol
LogP4.14
Rot. Bonds7

About N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide

N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 86702968) has the molecular formula C25H23F2N9O3S and a molecular weight of 567.58 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID86702968
Molecular FormulaC25H23F2N9O3S
Molecular Weight567.58 g/mol
Exact Mass567.16
IUPAC NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4c3ncn4C3CCCCO3)c2F)c1
InChIInChI=1S/C25H23F2N9O3S/c1-35-11-18(31-13-35)40(37,38)34-17-8-7-16(26)22(20(17)27)33-24-15(5-4-9-28-24)21-23-25(30-12-29-21)36(14-32-23)19-6-2-3-10-39-19/h4-5,7-9,11-14,19,34H,2-3,6,10H2,1H3,(H,28,33)
InChIKeyNPVUVIVRLDPFOZ-UHFFFAOYSA-N
XLogP4.14
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide (CID 86702968) is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4c3ncn4C3CCCCO3)c2F)c1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is NPVUVIVRLDPFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N9O3S/c1-35-11-18(31-13-35)40(37,38)34-17-8-7-16(26)22(20(17)27)33-24-15(5-4-9-28-24)21-23-25(30-12-29-21)36(14-32-23)19-6-2-3-10-39-19/h4-5,7-9,11-14,19,34H,2-3,6,10H2,1H3,(H,28,33).
What are the key properties of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide?
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 567.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 86702968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).