N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

C33H26F5N9O2 — CID 137353614

IUPACN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C33H26F5N9O2/c1-18-14-46(16-42-18)21-12-19(11-20(13-21)33(36,37)38)32(48)44-24-8-7-23(34)28(26(24)35)45-30-22(5-4-9-39-30)27-29-31(41-15-40-27)47(17-43-29)25-6-2-3-10-49-25/h4-5,7-9,11-17,25H,2-3,6,10H2,1H3,(H,39,45)(H,44,48)
InChIKeyZLJBXHUSWCBNLN-UHFFFAOYSA-N
MW675.62 g/mol
LogP7.37
Rot. Bonds7

About N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 137353614) has the molecular formula C33H26F5N9O2 and a molecular weight of 675.62 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID137353614
Molecular FormulaC33H26F5N9O2
Molecular Weight675.62 g/mol
Exact Mass675.21
IUPAC NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C33H26F5N9O2/c1-18-14-46(16-42-18)21-12-19(11-20(13-21)33(36,37)38)32(48)44-24-8-7-23(34)28(26(24)35)45-30-22(5-4-9-39-30)27-29-31(41-15-40-27)47(17-43-29)25-6-2-3-10-49-25/h4-5,7-9,11-17,25H,2-3,6,10H2,1H3,(H,39,45)(H,44,48)
InChIKeyZLJBXHUSWCBNLN-UHFFFAOYSA-N
XLogP7.37
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.62
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide with MolForge

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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]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 137353614) is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is ZLJBXHUSWCBNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F5N9O2/c1-18-14-46(16-42-18)21-12-19(11-20(13-21)33(36,37)38)32(48)44-24-8-7-23(34)28(26(24)35)45-30-22(5-4-9-39-30)27-29-31(41-15-40-27)47(17-43-29)25-6-2-3-10-49-25/h4-5,7-9,11-17,25H,2-3,6,10H2,1H3,(H,39,45)(H,44,48).
What are the key properties of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 675.62 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 137353614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).