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6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine

C30H32F2N8 — CID 118700791

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine
SMILESCCN1CCN(c2ccc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3c2)CC1
InChIInChI=1S/C30H32F2N8/c1-5-38-10-12-39(13-11-38)22-7-8-25-20(14-22)6-9-27(35-25)36-30-33-17-24(32)28(37-30)21-15-23(31)29-26(16-21)40(18(2)3)19(4)34-29/h6-9,14-18H,5,10-13H2,1-4H3,(H,33,35,36,37)
InChIKeyRYATWVMWKMEONS-UHFFFAOYSA-N
MW542.64 g/mol
LogP6.09
Rot. Bonds6

About 6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine

6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine (PubChem CID 118700791) has the molecular formula C30H32F2N8 and a molecular weight of 542.64 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine
PubChem CID118700791
Molecular FormulaC30H32F2N8
Molecular Weight542.64 g/mol
Exact Mass542.27
IUPAC Name6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine
SMILESCCN1CCN(c2ccc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3c2)CC1
InChIInChI=1S/C30H32F2N8/c1-5-38-10-12-39(13-11-38)22-7-8-25-20(14-22)6-9-27(35-25)36-30-33-17-24(32)28(37-30)21-15-23(31)29-26(16-21)40(18(2)3)19(4)34-29/h6-9,14-18H,5,10-13H2,1-4H3,(H,33,35,36,37)
InChIKeyRYATWVMWKMEONS-UHFFFAOYSA-N
XLogP6.09
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine (CID 118700791) is 6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine is CCN1CCN(c2ccc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3c2)CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine?
The InChIKey is RYATWVMWKMEONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N8/c1-5-38-10-12-39(13-11-38)22-7-8-25-20(14-22)6-9-27(35-25)36-30-33-17-24(32)28(37-30)21-15-23(31)29-26(16-21)40(18(2)3)19(4)34-29/h6-9,14-18H,5,10-13H2,1-4H3,(H,33,35,36,37).
What are the key properties of 6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine?
6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine has a molecular weight of 542.64 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine is sourced from PubChem (CID 118700791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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