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

C29H22F5N7O2 — CID 130321766

IUPACN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H22F5N7O2/c30-19-9-10-20(39-28(42)16-5-3-6-17(13-16)29(32,33)34)22(31)24(19)40-26-18(7-4-11-35-26)23-25-27(37-14-36-23)41(15-38-25)21-8-1-2-12-43-21/h3-7,9-11,13-15,21H,1-2,8,12H2,(H,35,40)(H,39,42)
InChIKeyZKXSPWHKPIQSOJ-UHFFFAOYSA-N
MW595.53 g/mol
LogP6.88
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 130321766) has the molecular formula C29H22F5N7O2 and a molecular weight of 595.53 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID130321766
Molecular FormulaC29H22F5N7O2
Molecular Weight595.53 g/mol
Exact Mass595.18
IUPAC NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H22F5N7O2/c30-19-9-10-20(39-28(42)16-5-3-6-17(13-16)29(32,33)34)22(31)24(19)40-26-18(7-4-11-35-26)23-25-27(37-14-36-23)41(15-38-25)21-8-1-2-12-43-21/h3-7,9-11,13-15,21H,1-2,8,12H2,(H,35,40)(H,39,42)
InChIKeyZKXSPWHKPIQSOJ-UHFFFAOYSA-N
XLogP6.88
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.53
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(trifluoromethyl)benzamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 130321766) is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(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-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZKXSPWHKPIQSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N7O2/c30-19-9-10-20(39-28(42)16-5-3-6-17(13-16)29(32,33)34)22(31)24(19)40-26-18(7-4-11-35-26)23-25-27(37-14-36-23)41(15-38-25)21-8-1-2-12-43-21/h3-7,9-11,13-15,21H,1-2,8,12H2,(H,35,40)(H,39,42).
What are the key properties of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 595.53 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(trifluoromethyl)benzamide is sourced from PubChem (CID 130321766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).