6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine

C28H33F2N7O — CID 165080983

IUPAC6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(N)c5)cc4n3C)cc2C(C)(F)F)CC1
InChIInChI=1S/C28H33F2N7O/c1-4-36-11-13-37(14-12-36)18-19-5-6-20(15-23(19)28(2,29)30)33-27-34-24-8-7-21(16-25(24)35(27)3)38-22-9-10-32-26(31)17-22/h5-10,15-17H,4,11-14,18H2,1-3H3,(H2,31,32)(H,33,34)
InChIKeyGXIHTMRTEUGIKJ-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.34
Rot. Bonds8

About 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine

6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine (PubChem CID 165080983) has the molecular formula C28H33F2N7O and a molecular weight of 521.62 g/mol. Its IUPAC name is 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine
PubChem CID165080983
Molecular FormulaC28H33F2N7O
Molecular Weight521.62 g/mol
Exact Mass521.27
IUPAC Name6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(N)c5)cc4n3C)cc2C(C)(F)F)CC1
InChIInChI=1S/C28H33F2N7O/c1-4-36-11-13-37(14-12-36)18-19-5-6-20(15-23(19)28(2,29)30)33-27-34-24-8-7-21(16-25(24)35(27)3)38-22-9-10-32-26(31)17-22/h5-10,15-17H,4,11-14,18H2,1-3H3,(H2,31,32)(H,33,34)
InChIKeyGXIHTMRTEUGIKJ-UHFFFAOYSA-N
XLogP5.34
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine?
The IUPAC name of 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine (CID 165080983) is 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine is CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(N)c5)cc4n3C)cc2C(C)(F)F)CC1.
What is the InChIKey of 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine?
The InChIKey is GXIHTMRTEUGIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O/c1-4-36-11-13-37(14-12-36)18-19-5-6-20(15-23(19)28(2,29)30)33-27-34-24-8-7-21(16-25(24)35(27)3)38-22-9-10-32-26(31)17-22/h5-10,15-17H,4,11-14,18H2,1-3H3,(H2,31,32)(H,33,34).
What are the key properties of 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine?
6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine has a molecular weight of 521.62 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 165080983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).