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

C36H36F5N9O2 — CID 130321694

IUPACN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H36F5N9O2/c1-2-48-13-15-49(16-14-48)19-23-9-8-22(18-25(23)36(39,40)41)35(51)46-27-11-10-26(37)31(29(27)38)47-33-24(6-5-12-42-33)30-32-34(44-20-43-30)50(21-45-32)28-7-3-4-17-52-28/h5-6,8-12,18,20-21,28H,2-4,7,13-17,19H2,1H3,(H,42,47)(H,46,51)
InChIKeyVWBWLDXJRTVPSI-UHFFFAOYSA-N
MW721.74 g/mol
LogP7.02
Rot. Bonds9

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

N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 130321694) has the molecular formula C36H36F5N9O2 and a molecular weight of 721.74 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID130321694
Molecular FormulaC36H36F5N9O2
Molecular Weight721.74 g/mol
Exact Mass721.29
IUPAC NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H36F5N9O2/c1-2-48-13-15-49(16-14-48)19-23-9-8-22(18-25(23)36(39,40)41)35(51)46-27-11-10-26(37)31(29(27)38)47-33-24(6-5-12-42-33)30-32-34(44-20-43-30)50(21-45-32)28-7-3-4-17-52-28/h5-6,8-12,18,20-21,28H,2-4,7,13-17,19H2,1H3,(H,42,47)(H,46,51)
InChIKeyVWBWLDXJRTVPSI-UHFFFAOYSA-N
XLogP7.02
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.74
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 130321694) is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-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]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VWBWLDXJRTVPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F5N9O2/c1-2-48-13-15-49(16-14-48)19-23-9-8-22(18-25(23)36(39,40)41)35(51)46-27-11-10-26(37)31(29(27)38)47-33-24(6-5-12-42-33)30-32-34(44-20-43-30)50(21-45-32)28-7-3-4-17-52-28/h5-6,8-12,18,20-21,28H,2-4,7,13-17,19H2,1H3,(H,42,47)(H,46,51).
What are the key properties of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 721.74 g/mol, XLogP of 7.02, 9 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]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 130321694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).